Acta Materialia 266 (2024) 119703

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Acta Materialia
journal homepage: www.elsevier.com/locate/actamat

Predicting the oxidation kinetic rate and near-surface microstructural

evolution of alumina-forming Ni-based single crystal superalloy based on
machine learning
Fan Yang a, b, Wenyue Zhao a, b, c, d, *, Yi Ru a, b, c, d, Yanling Pei a, b, c, Shusuo Li a, b, c,
Shengkai Gong a, b, c, d, Huibin Xu a, b, c, d
a
Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Key Laboratory of High-temperature Structural Materials & Coating Technology
(Ministry of Industry and Information Technology)
b
School of Materials Science and Engineering, Beihang University, Beijing 100191, China
c
Research Institute of Frontier Science, China
d
Tianmushan Laboratory, Yuhang, Hangzhou, Zhejiang 311115, China

A R T I C L E I N F O A B S T R A C T

Keywords: The near-surface degradation of γ’-strengthening phase caused by oxidation has a significant effect on the me­
Nickel-based single crystal superalloys chanical properties of thin-walled Ni-based single crystal (SX) superalloys for turbine blade applications. It is
Oxidation dynamics essential yet still challenging to link alloy composition, oxidation behavior and near-surface microstructure to
Microstructure
guide the design of high-performance SX superalloy. In the present work, two key issues are breached from a
Machine learning
data-driven perspective, which are the prediction of the oxidation rate constant (Kp) and the near-surface γ’
evolution features respectively. Two modeling strategies are proposed to predict Kp from compositions. One is
the machine learning (ML) model based on detailed feature engineering, the other is a novel model that describes
the lnKp -U (alumina formation energy) relationship by several linear functions with different intercepts ac­
cording to ML classified sub-regions. The generalization ability for predicting Kp is significantly boosted by an
ensemble model obtained from the two strategies. Insights related to oxidation control mechanisms and the
contributions of key descriptors are obtained from interpretable information. Further, the ML models of the
relationship between the near-surface composition and the fraction, shape factor, and size of γ’ are constructed
based on the near-surface microstructure datasets. Dynamic simulations using DICTRA are utilized to link the Kp
with the near-surface composition and to refine the Composition-Kp-Degradation Microstructure (CKM) pre­
diction flow. This flow allows for the direct acquisition of diverse near-surface microstructural evolution features
from simple alloy compositions with a verified remarkable generalization performance, which can be further
applied to the design of Ni-based SX superalloys for thin-walled components.

1. Introduction
As the core material for turbine blades of aero-engine, Ni-based
single crystal (SX) superalloys are operated in the service under ther­
modynamic coupling conditions and exposed to high temperatures with
complex chemical environments including the harshly corrosive and
oxidation [1]. In the current design criteria for Ni-based SX superalloys,
it is necessary to add sufficient Al (~6 wt.%) to promote the formation of
the protective Al2O3 on the surface [2–4]. The formation of continuous
Al2O3 slows down the oxidation rate compared to the NiO-controlled
initial oxidation and becomes the rate-controlling step for the later
stages of oxidation. However, this causes the depletion of Al in the alloy
matrix with the degradation of the γ’ strengthening phase. It is a
generally accepted fact that the size and fraction of γ’ as well as the
morphology of γ/γ’ interfaces in near-surface undergo drastic degrada­
tion during oxidation [5,6], which weakens the inherent strengthening
effect of superalloy. Moreover, thin-walled blades are widely employed
in advanced aero-engines to tackle the increasing inlet temperature with
super air-cooling technology. Unfortunately, reduced wall thickness has
been verified to decrease the creep rupture life of superalloys, which is

* Corresponding author at: Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Research Institute of Frontier Science, Beihang
University, Beijing, 100191, China.
E-mail address: wendyzhao56@buaa.edu.cn (W. Zhao).

https://doi.org/10.1016/j.actamat.2024.119703
Received 8 July 2023; Received in revised form 16 January 2024; Accepted 22 January 2024
Available online 25 January 2024
1359-6454/© 2024 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
F. Yang et al.
known as the thickness-debit effect and brings a new challenge for the
design of superalloys [7–9]. The oxidation induced γ’ degradation in the
near-surface is suspected to emerge as a primary contributor to this ef­
fect, owing to the significantly augmented proportion of the affected
region [10–12]. Therefore, the quantitative description and prediction
of the degradation of the γ’ phase caused by oxidation can help designers
assess the damage of these degraded microstructures to the original
creep resistance, which is of great significance for designing alloys with
thinner wall thicknesses.
However, consider a physical process of oxidation-induced near-
surface γ’ degradation: the formation of continuous Al2O3 induces the
change of composition distribution in the near-surface, which further
induces a change in the morphology, number and size of γ’. It is noted
that although dispersed alumina could be formed during the initial NiO-
controlled rapid oxidation stage, this does not cause a significantly
larger range of γ’ phase degradation in the near-surface, thus, its effects
can be approximately ignored. It is challenging to model this physical
relationship, the prediction of the kinetic behavior of alumina and the
near-surface alloying element distribution is the prerequisite for
obtaining the γ’ degradation features, while how to infer the specific
relationship between alloying elements distribution and the near-
surface γ’ degradation features is another key issue to be addressed. A
core point is the estimation of the oxidation rate controlled by contin­
uous Al2O3, as it mainly determines the degree of the dissipation of γ’
forming element - Al in the process of near-surface microstructural
degradation. The classical Wagner theory proposes that the alumina
growth process follows a parabolic law [13], the kinetic behavior
controlled by alumina can be described by the parabolic rate constant
(Kp). The relationship between the composition and Kp needs to be
constructed to ensure that the alloy composition can be designed. For
the prediction of near-surface alloying elements distribution, it can be
obtained by combining Kp with thermodynamic simulation [14,15]. To
sum up, the prediction of Kp from alloy composition and the construc­
tion of the relationship between the near-surface alloying element dis­
tribution and γ’ degradation features are the two bottlenecks that need
to be urgently broken through.
In the studies associated with the prediction of the oxidation rate and
the evaluation of the effect of oxidation on the microstructural degra­
dation and creep resistance of Ni-based SX superalloys, Bensch and Sato
have performed explorative and pioneering work [16,17]. In the pre­
diction of oxidation rate, Sato extends the Wagner-Hauffe theory by
introducing the kinetic parameter - the effective valence electron num­
eff
ber (Valt ) of the Al2O3, a concise empirical equation incorporating
thermodynamic and dynamics effects is obtained [16]. Bensch applied
this empirical equation, by combining thermodynamic calculations with
a creep constitutive equation to predict the internal microstructural
degradation and creep rupture life of RenéN5 and SCA425+ thin-walled
SX superalloys [18]. These works provide a quantitative assessment of
the damage caused by oxidation on the strengthening phases as well as
the mechanical properties. However, further in-depth studies are still
necessary. For the prediction of Kp, the generalizability of the
above-mentioned empirical formulas still needs to be deeply examined.
One hand arises from the large uncertainty of the fitted empirical pa­
rameters caused by the very small amount of data used in past studies.
On the other hand, the effect of multi-component alloying elements on
oxidation kinetics is complex. The rate of alumina formation is strongly
influenced by the diffusion kinetics within the alloy matrix (cross-­
diffusion [19]), competition with other oxides for growth, and
third-element effects [20,21]. The complexity of the chemical compo­
sition of the superalloy needs to be further integrated into the rela­
tionship between composition and Kp.
In terms of the prediction of γ’ degradation features in near-surface,
the establishment of the relationship between oxidation and micro­
structure is more dependent on thermodynamic calculations [14,15],
resulting in the predictable microstructural features being limited to the
2
Acta Materialia 266 (2024) 119703
γ’ fraction, while the morphological characteristics of the γ’ and γ/γ’
interfaces are ignored. The microstructural features need to be further
extended in detail, especially in the case that the microscopic size and
coarsening of γ’ could affect the transformation of the interaction be­
tween dislocation and γ’ [22,23]. The complex nonlinear relationship
between composition and Kp, the diverse description of near-surface
microstructural features, and the prediction of near-surface micro­
structure remain challenges to be further addressed.
With the concept of fourth paradigm science being proposed, data
science is widely applied in materials science [24–26]. As the core
method of data science, machine learning (ML) is used in research on the
prediction of material structure and property [27–30], and even the
reverse design of new material structures [31–33], it can be attributed to
the advantage of ML in solving nonlinear problems in high-dimensional
spaces, this advantage is highly enlightening for the solution of the
Composition-Kp-Degradation Microstructure (CKM) relationship. ML
has been applied to predict the dynamical behavior of alloy oxidation.
Bhattacharya et al. develop an ML model to predict the oxidation rate
constants for Ti alloys based on the GBDT model [34]. Wei et al. [35] fit
the parameters Q and m extracted from the oxidation weight gain curves
based on the Arrhenius equation using the Lasso algorithm to estimate
the oxidation weight gain behavior of FeCrAlCoNi high entropy alloy. In
addition, for Ni-based superalloy or SX superalloy, research on directly
predicting oxidation weight gain based on artificial neural networks is
carried out, such as a series of works by Kim et al. [36] and Yun et al.
[37]. The model of the relationship between composition and Kp can be
constructed assisted by ML, but more efforts are required in feature
engineering, the fusion of prior information and the mining of inter­
pretable information to achieve breakthroughs in the generalization of
Kp prediction models and obtaining material insights into the effect on
oxidation dynamics.
Although ML has not been applied to the establishment of oxidation-
microstructure relationships, some of the present studies are inspiring.
In the works employing diffusion couples, the linkage between compo­
sition and microstructural features within the alloy is constructed
[38–40]. The relationship between the composition and the γ’ fraction,
γ’ size is established based on diffusion-coupling experiments in
Co-based superalloys by Yu et al. [41]. Similar work is studied for
Ni-based superalloys by Qin et al. [42], the precipitation phase is pre­
dicted as the function of chemical composition, and Nb-W phase dia­
grams that far exceed Thermo-Calc accuracy are determined.
Development of the datasets consisting of near-surface elemental dis­
tributions and microstructural features, and modeling by ML could be a
viable scheme to reach the goal of predicting the degradation of
microstructure for designed superalloys.
In this work, the CKM linkages are modeled based on ML. Firstly, we
collect the data of alumina-forming Ni-based SX superalloys from the
published literature, and the Kp is extracted. An ML model that can
predict the Kp of alumina-forming Ni-based SX superalloys is developed
after the model selection and feature engineering. For the continuous
alumina-forming superalloys, we explore the effectiveness of using
discontinuous alumina-forming data as a data enhancement for predic­
tion performance improvement. Besides, we find that the lnKp -U rela­
tionship is sub-regional linear, that the defective and diffuse properties
of the alloys are the physical factors leading to this, and the key features
determining the sub-regional properties are given and explained. ML
classification models for predicting sub-regional properties are con­
structed. Further, we propose a new empirical equation for predicting
the Kp. Secondly, we develop the datasets of near-surface composition
distribution and microstructural features based on the isothermal
oxidation experiments of four Ni-based SX superalloys at 1100 ◦ C. The
ML models for predicting γ’ fraction, γ’ size, and γ’ shape factor are
established. To complete the entire CKM prediction process without
costly experiments, the near-surface alloying elemental distributions are
obtained by using the kinetic simulations - DICTRA and are utilized as
input to ML prediction models for the near-surface degradation γ’
F. Yang et al. Acta Materialia 266 (2024) 119703

features. A newly developed alumina-forming Ni-based SX superalloy is
utilized to demonstrate and validate the computational flow of CKM.
Finally, we discuss the potential application of the CKM relationships
constructed in this work.
2. Methods for constructing the CKM prediction flow
2.1. Overview of the overall modeling strategy
Fig. 1 shows the overall workflow diagram for constructing the CKM
relationships. It consists of two main parts: the construction of ML
models for predicting the "C-K" and "K-M" linkages, respectively. Firstly,
the Kp datasets are constructed from the previous study after necessary
pre-preprocessing. Two strategies are applied to model the composition-
Kp linkage, including the direct use of several classical ML models versus
the construction of ML models by the traction of the prior physical
formula, and the detailed feature engineering including feature
expansion and filtering is used to boost the prediction accuracy of the
ML model. Secondly, we extract the elemental distribution, γ’ features
from the near-surface microstructure at different isothermal oxidation
times and construct the datasets. The ML substitute models are con­
structed between these microstructural degradation features and near-
surface elemental composition distribution. With the aid of thermody­
namic simulations, we obtain the distribution of near-surface elements
from the predicted Kp and as the input of ML models to infer the γ’
degradation features in the near-surface. The key dataset components,
feature engineering methods and construction details of the ML model
are described in the following sections.
2.2. Datasets of parabolic rate constants and near-surface degraded
microstructure
In this study, we construct the dataset of Kp and near-surface
microstructural degradation features for alumina-forming Ni-based SX

Fig. 1. Computational flow of the constructed CKM relationship model. Consists of two core components, where the upper side of the flow chart shows the
construction of the prediction model for the Kp by using two strategies, including data collection, model selection, feature engineering, and the integration of physical
formula-driven data mining and ML. The lower part outlines the construction of the near-surface degraded γ’ features datasets and prediction ML model of γ’ features,
DICTRA in Thermo-Calc is used to connect Kp and the prediction of the near-surface degraded microstructure.

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F. Yang et al. Acta Materialia 266 (2024) 119703

superalloys. We obtain 82 Al2O3-controlled Kp from previously reported the consumption of the film-forming elements. We use the Ni-based
literature. Specifically, the guidelines for Kp data collection are as fol­ alloy database and the diffusion database of Thermo-Calc to calculate
lows, 1. All data are derived from the results of isothermal oxidation the activity of alloying elements. As for the kinetic aspect, Sato [16]
experiments. Considering that the peeling of oxide film caused by proposes the total effective number of valence electrons as a kinetic term
thermal stress in the oxide scale in the cyclic oxidation could strongly affecting the oxidation parabolic rate constant based on the effect of
impact the oxidation kinetic process [43], the data in the cyclic oxida­ impurity cations on dominant defect concentration in alumina lattice, as
tion experiment is abandoned. 2. It is necessary to determine the for­ shown in Eq. (1).
mation of aluminum oxide during the oxidation process, which can be ∑n
determined from the XRD analysis or the morphology of the oxide layer Valeff
t = i=1
(Zi − ZAl )xi (1)
provided in the literature. Most of the alloys covered in the Kp dataset
are those that form continuous alumina. In some studies, the Where Zi is the effective valence of the element i’s ion, ZAl is the valence
alumina-controlled Kp is given directly, and for those not given directly, of the Al ion, and xi can be the atomic fraction or atomic fraction in γ of
the Kp is extracted from the kinetic curves of oxidation weight gain element i. The continuous depletion of Al in the alloy matrix during the
provided in the literature. It is noted that there are usually turning points formation of alumina causes a γ’-γ (γ’-free) phase transition immediately
in these oxidative weight gain curves, presenting two distinct kinetic below the alumina, therefore, the contribution of the γ’-free area to the
eff
regimes. In the initial stage of oxidation, NiO is the main oxidation impurity elements has to be taken into account. Here we use the Valt as
product (NiAl2O4, NiCr2O4, and NiTa2O4 could also be formed) [44], the a prior feature in terms of dynamics. In addition, we prefer that the
initial rate of oxidation is controlled by the faster kinetic formation rates elemental content in γ’ also needs to be introduced independently in the
of NiO caused by the large contact area of O2− with surface Ni, and the above equation, because the γ’ with high Al content could act as the
rate of oxidation gradually change to alumina controlled in the late nucleation site for Al2O3 [57,58], and the γ’ phase could contribute
stages as the formation of more thermodynamically stable continuous more impurity elements. Finally, CBFVs are constructed based on
alumina, it will lead to oxidation weight gain kinetic curves typically fundamental atomic electronic structure properties. The average
presenting two distinguishing stages, which is confirmed by many weighted and standard deviation algorithms are employed to calculate
studies [45–48]. Therefore, the Kp is extracted from the later the CBFVs, which gives a measure of the average level and differences
alumina-controlled stage of oxidation kinetic curves to avoid the among the elements in the alloy concerning specific elemental proper­
possible confusion caused by the rapid NiO-controlled oxidation stage. It ties. The above-mentioned prior features in terms of thermodynamics
is noteworthy that all the following Kp in this paper refer to the oxidation and kinetics and CBFVs are summarized in Table 1. Feature screening is
rate at the alumina-controlled stage of oxidation kinetics. A more used to eliminate redundant features and features that are not relevant
detailed description of the Kp dataset and Kp extraction methods is to the target properties. As listed in Fig. 1, feature correlation calculated
provided in Supplemental 1.1. Table S.1 shows the statistical infor­ by Pearson Correlation Coefficient (PCC) is used to filter redundant
mation of the Kp dataset, and the original tabular data can be further features. The backward feature screening methods [59] and feature
referred to the Table S.2. importance from the tree-based ML model are used to narrow down the
For the construction of the degradation of near-surface microstruc­ range of possible optimal feature combinations, and then, the traversal
ture datasets, four Ni-based SX superalloys including DD32 [49], DD91 method [60] is employed to determine the optimal feature
[50], and two SX superalloys named ICSX1 and ICSX2 which are
developed by our group are selected as the experimental superalloys.
Table 1
The experimental details regarding isothermal oxidation, and
The extended thermodynamic activity features, prior knowledge features, and
near-surface composition measurements are described in Supplemental
CBFVs in the feature space. The physical description of the prior knowledge
1.2. The γ’ fraction, γ’ size, and γ’ shape factor in the γ’ reducing layer
features, the elemental properties involved in the CBFVs, and the calculation
are quantified using Image-j software [51], the method of measuring the formulas used are provided. The abbreviations in [] give simple descriptions of
γ’ shape factor is referred to that used in Lu et al. [52]. The constructed features and elemental properties.
near-surface microstructure dataset consists of 356 data including the
Features Feature pool [representation Calculation methods
alloying element distribution and microstructural degradation features. symbol]
The nominal compositions of the four Ni-based SX superalloys and the
Thermodynamic The activity of Ni, Al, Co, Cr, Thermo-Calc software
statistical information of the γ’ features are shown in Table S.3. activity features Mo, Re, Ru, Ti, Ta, W, Hf and TCNi10 database
∑
The effective valence is based Valct , ni=1 (zi − zAl )xi , xi
2.3. Feature engineering on C, Cγ , Cγ′ . [Valceff ,Valγeff ,Valγeff
′
] can be C, Cγ , Cγ′ .
∑
Effective diffusion coefficients D0 = xi Di0
Prior knowledge
In the modeling of the Kp, we perform detailed feature engineering to of Ni and Ni3Al. [D_Ni, D_Ni3Al]. i
features ∑
extend the available feature space and reduce the learning difficulty of For D_Ni: xi = Ciγ ; For D_Ni3Al: Qm = xi Qim
the ML model in the small dataset. As shown in Fig. 1, feature engi­ xi = Ciγ′ i
(− Qm)
neering is inspired by the following two aspects. 1. Constructing features D = D0 exp
∑n RT
related to the oxidation rate based on prior knowledge. 2. The statistical CBFVs Cohesion energy [CE], Pauling p = i=1 ci pi
electronegativity [PE],
Composition-Based Feature Vector [53] (CBFV) is constructed, which δ(p) =
Ionization energy [IE], Vacancy
has the potential to provide information on the microscopic level. CBFVs formation energy [VE], Atomic
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
∑n 2
i=1 ci (pi − pNi )
consist of weighted statistics on the atomic properties and contents of radius [ar], ionic radius [ir],
the selected elements in the material, it has been widely employed in Ionic valence [iv], Free electron
ML-related works for superalloys [42,54-56] as it can represent the concentration [e/a]

physical information from the aspects of size, bond, and electrons. The
growth of oxides on metal surfaces is controlled by a combination of
thermodynamic and kinetic mechanisms. First, from the thermodynamic
aspect, the activity of the alloying element determines the driving force
of oxide formation, which is directly related to the oxidation rate based
on Wagner’s theory, and it also indirectly introduces information
regarding the change of the composition of the alloy substrate by
oxidation, since the Gibbs free energy of the oxide greatly determines
Note: In the Calculation methods of Effective diffusion coefficients, xi is the
mole fraction of alloying element i, D0 and Qm are the pre-exponential factor and
the activation energy. In the Calculation methods of CBFVs, pi is the property of
alloying element i. p and δ(p) based on the elemental property p are named p_avg
and p_var. Ci in the calculation equation is the nominal composition of the
alloying element i in the alloy, and Ciγ and Ciγ′ are the content of the alloying
element in the γ and γ’, which are calculated using Thermo-Calc.

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F. Yang et al. Acta Materialia 266 (2024) 119703

combinations. respectively, and compare the effects of these two types of features and
determine the baseline model. The prediction RMSE and MAE errors of
2.4. Training and evaluation metrics for ML models these ML models are shown in Fig. 2. The prediction errors of the ML
models with activity features are lower than the ML models with
For the Kp properties, we use Cross-Validation (CV) to evaluate the composition features, it is clear that the activity feature is more bene­
predictive performance of the ML model since the small dataset of Kp. To ficial in improving the generalization performance. The RF model ex­
quantify the generalization performance of the model to the unknown hibits the lowest generalization error, so the RF model based on the
compositions, the CV strategy similar to Leave-one-cluster-out cross- temperature and activity features is used as the baseline model for the
validation (LOCO CV) [61] is utilized. Instead of the clustering process subsequent feature engineering.
in LOCO CV, we validate each independent composition system as a fold. We perform further filtering of the thermodynamic activity features.
In this strategy, all alloy systems have been taken as the test set to make RF model can provide quantified importance about the features influ­
the model evaluation results more robust, and also to ensure that suf­ encing the model decisions. The quantified importance can be taken as
ficient data are used as the training set with low training cost ascribed to the filtering sequence of backward feature filtering to refine key fea­
small datasets. It is called Compositions-Based Cross Validation (CBCV) tures. Fig. 3a1 shows the internal ranking of feature importance obtained
in this paper. from the RF model. The activity of Ta, Ni, Al, and Cr shows high feature
In the modeling of near-surface microstructural degradation fea­ importance. A noteworthy point is that the activity of Al and Ta shows
tures, the dataset is divided randomly into a training set and a test set in the highest correlation among all elements, with a correlation coeffi­
the ratio of 8: 2, and the 10-fold CV is performed on the training set to cient of 0.87 in the correlation matrix shown in Fig. 3a2. Considering the
obtain the optimal parameters. The average of the predictions of the 10 important influence of Al on the oxidation process of superalloys
models obtained from 10-CV on the test set is used as the prediction compared to Ta, here Ta activity could be a redundant feature that in­
result on the test set, the prediction error on the test set is utilized to terferes with the learning of the ML model on the Al effects. So, we
evaluate the generalization performance of the models. All ML models, remove the Ta activity to ensure the reliability of the internal logic of the
implementation tools and hyperparameter optimization methods used ML model. Based on the remaining activity features and feature
in this work can be found in Supplemental 2.1. importance ranking, the feature screening is performed, and the changes
The values of Kp in this dataset range from 0.000468 g2/m4/h to in the RMSE error, MAE error and R value on CBCV of the RF model in
215.9 g2/m4/h but deviate from the normal distribution, the distribu­ the process of backward feature selection are shown in Fig. 3a3. The
tion of Kp is provided in Fig. S.1. Thus, logarithmically transformation is lowest generalization error of the RF model is achieved when the
used to normalize the distribution of the Kp data, as shown in Eq. (2): remaining activity features are the activities of Ni, Al, and Cr. The result
of predicted and experimental Kp is presented in Fig. 3c. The R value on
Y′ = ln(Y) (2) CBCV is 0.724, it can be found that some data points are clustered along
In this work, the metrics used to evaluate the generalization per­ the diagonal line, but there are some outliers with large prediction er­
formance of the ML model include RMSE, MAE, R2, and R, as calculated rors, it needs to be further optimized.
in Eqs. (3-6). Next, we add prior knowledge features and CBFVs to the RF model
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ and still perform the feature filtering, the specific constructed features
∑n pre 2 can be found in Table 1, the results are illustrated in Fig. 3(b1-b3).
i=1 (Yi − Y i )
RMSE = (3) Backward feature filtering is used to initially filter features, CBFVs -
n
∑n
i=1 |Yi − Yipre |
MAE = (4)
n
∑n 2
(Yi − Yipre )
R2 = 1 − ∑i=1
n 2
(5)
i=1 (Yi − Y)

∑n ( pre )
i=1 (Yi − Y) Yi − Y pre
R = √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ (6)
∑n 2 ∑n ( pre )2
i=1 (Yi − Y) i=1 Y i − Y pre

3. Result and discussion

3.1. The Kp prediction of alumina-forming Ni-based SX superalloy based

on ML

3.1.1. Construction of Kp prediction ML model based on feature engineering

for alumina-forming Ni-based SX superalloy
First, we construct the baseline ML model for predicting Kp. In pre­
vious work, the elemental composition of the alloy was always chosen as
the feature of the baseline model. This input feature is simple but
physical information missing, which raises the demand on the docking
ML model since the ML model is required to obtain rules that can express
the physical content from these simple inputs to compensate for the
missing input information, but it is hard to achieve with very small data
sets. We use the thermodynamic activity features of elements which Fig. 2. Comparison of prediction error between the model based on the
more relevant to the Kp to attempt to replace the simple composition composition features and the model based on the activity features on
features. In addition to the necessary temperature feature, we use the CBCV. The MAE and RMSE losses are extracted from RF models (calculated
composition features and the activity features as the input to the using the predicted and true Y’) and utilized to compare the prediction accu­
candidate ML models including RF, SVR, KRR, GPR, and LGB, racy of the model.

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F. Yang et al. Acta Materialia 266 (2024) 119703

Fig. 3. Kp prediction ML model constructed based on feature engineering. a1-a3 Screening of thermodynamic activity features. c Prediction results of the RF
model on CBCV based on the filtered thermodynamic activity features and temperature. b1-b3 Backward selection and feature traversal of CBFVs and prior features,
where Fig. b2 and b3 are traversal results using MAE and RMSE as error evaluation, respectively. d Prediction results of the RF model on CBCV after whole feature
engineering. e the feature’s SHAP values as the representation of the global interpretability of the model.

CE_var, ir_avg, PE_avg, e/a_avg, e/a_var and the prior features - Valγeff ,
′
D_Ni are identified as the features subset to be further filtered, notice
that the R value on CBCV has been improved over 0.8 as shown in
Fig. 3b1. Moreover, benefiting from the small number of this feature
subset, the traversal method can be utilized to determine the optimal
solution avoiding an unacceptably large computational cost. The results
in Fig. 3(b2-b3) show the traversal results with MAE and RMSE as the
error evaluation metrics, respectively, and indicate that the optimal
generalization performance could be obtained with the smaller feature
set. When the feature subsets are e/a_avg and e/a_var, the RF model has
the lowest MAE error, when the feature subset is CE_var, ir_avg, PE_avg,
e/a_avg and Valγeff , the RF model has the lowest RMSE error. These two
′
subsets of features are not exactly aligned because the effect degree of
these two error functions by outliers is dissimilar, RMSE is more sensi­
tive to outliers compared to MAE. Considering that the previous results
in Fig. 3c show the larger outliers in the prediction of Kp, we choose the
subset of features with the lowest RMSE loss as the solution, and the
MAE calculated with this feature set is 1.369, which is close to the

6
F. Yang et al.
optimal MAE value in Fig. 3b2. The Kp prediction results based on the
filtered feature set are shown in Fig. 3d, it can be seen that the prediction
outliers are significantly reduced on CBCV, and the R value is improved
to 0.813 after feature engineering.
3.1.2. Understanding the inherent decision logic of the model: revealing key
features and their role
It is of interest to understand the intrinsic material mechanisms re­
flected by the features. To clarify the role and contribution of features in
the RF model, we use the SHapley Additive exPlanations (SHAP) [62]
tool to analyze the interpretability of features, which is illustrated in
Fig. 3e. NiO, Cr2O3, and Al2O3 are the typical oxidation products of
Ni-based SX superalloys, and the activities of Ni, Al, and Cr are screened
out as important thermodynamic features precisely. We discuss in detail
the influence of Ni, Al, and Cr activity features on the predicted Kp and
demonstrate the consistency of this interpretable information with ma­
terial perceptions, which can be found in Supplemental 2.2. The ML
model does capture the key material information in the feature engi­
neering, it supports the exploration of the information embedded in the
prior knowledge features and CBFVs.
For the prior knowledge features, a new effective descriptor is ob­
tained, the Valγeff is only retained in feature filtering and shows the
′
highest feature importance, it implies that this feature could have a
higher priority compared with the Valeff based on elemental contents in
γ and nominal composition. From the perspective of dynamics, Al2O3
tends to preferentially nucleate in the γ’ [58], and the following phase
transition occurs,
2Ni3 Al(γ′) + 3O→Al2 O3 + 6Ni(γ)
γ’ phase could be the main source of impurity elements in the Al2O3
lattice. The importance of the Valγeff feature in the model could also
′
reflect that the initial alumina formation may have a prominent
contribution to Kp, this needs to be verified by further research. Besides,
the CBFVs based on cohesion energy, electronegativity, and free electron
concentration also have a high proportion of SHAP feature importance.
The addition of CBFVs also greatly reduces the number of predicted
outliers, which can be found in the comparison between Fig. 3c and 3d.
The CBFVs may compensate for missing physical information on the
input, the discussion of potential physical insights corresponding to
CBFVs can be found in Section3.2.3. However, some outliers still exist.
After effective feature engineering, the learning ability of the ML model
itself could be the main factor limiting the generalization performance,
which could be attributed to the inconsistency of inductive bias within
the model and material knowledge. Integrating more prior knowledge
may be the key to further improving the generalization performance in
terms of the composition-performance law.
3.2. Integrating physical formula-driven data mining and ML: enhancing
Kp prediction accuracy for continuous-alumina forming Ni-based SX
superalloys
3.2.1. Prediction performance of feature engineering-based Kp prediction
ML model for continuous-alumina forming Ni-based SX superalloys
The formation of continuous alumina significantly causes the
degradation of the near-surface γ’ strengthening phase, therefore the
prediction of Kp for continuous alumina-forming superalloys needs to be
further investigated systematically before the prediction of near-surface
γ’ microstructural degradation. With the aid of the ML model obtained
in the previous section, we can quickly predict the Kp for the continuous
alumina-forming superalloys. In terms of the dataset used, the Kp pre­
diction model can be constructed by the following two methods: 1. The
Kp prediction model is constructed using the dataset of continuous
alumina-forming alloys alone with the optimal features. 2. The data of
discontinuous alumina-forming data remains in the training process of
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Acta Materialia 266 (2024) 119703
the Kp prediction model as a data enhancement method and evaluates
the prediction performance of the model on the alumina-forming data.
The results of these two methods are illustrated in Fig. 4(a-b), the R
values for the model of methods 1 and 2 are 0.810 and 0.832, respec­
tively. The discontinuous alumina-forming data used as data augmen­
tation could enhance the robustness of the model and promote the
generalization performance of the model. Method 2 is selected as the
feature engineering-based ML model for predicting the Kp of continuous-
alumina forming Ni-based SX superalloys. However, a non-negligible
concern is that the Kp prediction model applicable to the continuous
alumina-forming superalloys still has outliers with large prediction er­
rors, as shown in the red region marked in the lower right corner of
Fig. 4(a-b). As pointed out at the end of Section3.1, other forms of prior
knowledge need to be introduced into the model. In the next section, we
will try to combine the physical prior formula with data mining to solve
this problem.
3.2.2. A sub-regional conquer linear model for predicting Kp inspired by the
physical formula
Here a physical prior formula-driven data mining is proposed. In
previous studies, classical Wagner’s theory proposes a mechanism con­
trolling oxidation kinetics through the effect of defect concentration
within the alumina lattice on anion diffusion and provides a quantitative
description of this, which motivates us to check the impact of this
mechanism, as well as the influence of other potential factors in more
data. Considering the classical Wagner-Hauffe theory [63] and the
following work carried out by Sato [16], the energy for the formation of
Al2O3 can be estimated by Eq. (6)
∑
U = ni=1 (Zi − ZAl )xi ΔGf (6)
ΔGf is the Gibbs free energy of formation of alumina, the meaning of
Zi and ZAl is the same as in Eq. (1), and xi is the atomic fraction in γ of
element i. Kp is determined by U, specifically, according to the empirical
formula provided by Bensch [17], as shown in Eq. (7)
Kp = c1 exp(c2 U) (7)
Where c1, and c2 are the fitting parameters that need to be obtained from
the data. Taking the logarithm of both sides of Eq. (7), we have
lnKp = c2 U + lnc1 (8)
It can be seen that ln(Kp) is proportional to U, and where ln(c1) can
be considered as a new term, c3,
lnKp = c2 U + c3 (9)
As shown in Eq. (9), combining the classical theoretical and empir­
ical equations, lnKp can be obtained by the linear equation fitted ac­
cording to U. Since the empirical formulation of Eq. (9) is proposed from
a very small amount of data in previous work, we validate the lnKp - U
relationship and update the specific parameters in Eq. (9) based on more
data in this study. We visualize lnKp and U relationship in Fig. 5a and fit
it using Eq. (9). The equation is determined to be lnKp = 0.0499U −
6.83, it is clear that this equation does not fit most data points. Although
lnKp and U present a proportional relationship in Eq. (9), a newly
discovered point is that these data points appear to be approximately
sub-regional linearly distributed, this implies that c3 is not a fixed con­
stant and could exhibit compositional sensitivities except for U. As
illustrated in Fig. 5b, with the above obtained linear equation as the
baseline (the full red line in Fig. 5b), we calculate the difference between
each data point and baseline and plot the distribution of the difference,
the subplot at the bottom right in Fig. 5b shows that there are four
different distributions, which indicates that these data points can be
regarded as sub-regional distribution. The whole region can be divided
into N (N = 4) subgroups, and are marked as Area 1–4 in the plot. In the
following part, we call the data points distributed in these four regions
Group 1–4. According to Eq. (9), we perform the linear fit for the rela­
tionship between U and lnKp in each group respectively, and the fitting
F. Yang et al.
Fig. 4. Generalization performance of the Kp prediction ML model for continuous alumina-forming data. a Prediction results for the model trained on
continuous alumina-forming data on CBCV. b Prediction results for the model trained on continuous alumina-forming data and discontinuous alumina-forming data
on CBCV. Note that the results of the CBCV evaluation shown above are performed on continuous alumina-forming data.
results are shown in Table 2.
The correlation coefficients R values fitted for Groups 1, 2, 3, and 4
are 0.742, 0.891, 0.890, and 0.863, respectively, the fitting results are
acceptable and sufficiently accurate, this result further confirms that the
relationship between U and lnKp is sub-regional linear. More critically,
another determining parameter - c3, is revealed. This parameter not only
be a simple fitting parameter but also could correspond to some physical
mechanism and lead to its contribution to the compositional sensitivity.
Thus, two questions are worth exploring:
1. Construction of a model for the relationship between alloy
composition and c3. From a modeling perspective, it can assist in pre­
dicting Kp from simple linear models listed in Table 2 for the continuous
alumina-forming superalloys. In this case, the Kp prediction task is
converted from a regression prediction to a classification prediction.
2. Potential physical mechanisms corresponding to c3, and physical
properties determine the sub-regional properties need to be revealed.
In the next paragraph, we focus on the exploration of Question 1. ML
models with detailed feature engineering are utilized to construct sub-
regional properties prediction models. Meanwhile, the key features
captured in feature engineering could be beneficial in solving Question
2.
We choose the baseline model by comparing the model with the
compositions, activity, CBFVs and prior knowledge features, respec­
tively. Then perform the feature selection combining the backward
feature selection with the traversal method, and the CBCV approach is
still utilized to evaluate the classification results of the model. The
detailed results of this part are shown in Supplemental 2.3. The tree-
based LGB model is identified as the final classification model, the pa­
rameters for the model are shown in Table S.5. The features subset with
optimal classification performance is determined to consist of e/a_avg,
′
Valγeff , CE_avg, ir_var, D_Ni, D_Ni3Al, VE_avg, PE_var. The LGB model
achieves a classification accuracy of 0.817 on CBCV. Fig. 5d visualizes
the confusion matrix of the classification results, only 11 data points are
misclassified and both are predicted to be the neighbors of the true
target group. The accuracy of the Kp prediction model based on strategy
2 is upgraded, with the R value being improved from 0.832 (strategy 1)
to 0.843 as shown in Fig. 5e. Compared with previous results, the data
points with high prediction accuracy concentrated on the diagonal line
are increased, while the data points with high errors in the region of
previous outliers are reduced in the pair plots. Note that the
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Acta Materialia 266 (2024) 119703
misclassified points are also marked in Fig. 5f. It confirms the validity of
the approach of using prior formula as traction for ML modeling. The
physical prior formula derived from Wagner’s theory provides key in­
formation, which reduces the difficulty of modeling the Kp. However, it
still needs to be clarified that lnKp and U may exhibit a linear relation­
ship in a new region with further expansion of the data volume, thus
requiring continuous expansion of the data to validate and increase the
generality of this empirical formula-based model.
Besides, by combining the above four fitted equations with the
classification LGB model, we can obtain a simple empirical equation for
predicting the Kp of continuous alumina-forming superalloys. Consid­
ering that the coefficients c2 of the four subgroups in Table 2 can be
approximated as 0.05, while c3 can be approximated as − 1, − 4, − 7, and
− 10, respectively, if we take the results of the classification ML model as
an indicator function, as follows:
⎧
0 if ML(Inputs) ∈ 0
⎪
⎪
⎨
1 if ML(Inputs) ∈ 1
C = ML(Inputs) =
⎪ 2 if ML(Inputs) ∈ 2
⎪
⎩
3 if ML(Inputs) ∈ 3
Then the c3 terms of the four subgroups can be expressed as the
following Eq. (10):
c3 = − 3C − 1 (10)
In summary, the empirical formula is determined as Eq. (11):
lnKp = 0.05U − 3C − 1 (11)
It is necessary to emphasize that the approximate rounding operation
is acceptable, and R-value achieved for prediction Kp on CBCV using the
empirical equation compiled above (Eq. (11)) is 0.842, which is
consistent with the results in Fig. 5e. Because of the sub-regional char­
acteristics reflected by the indicator function C, we call Eq. (11) as a sub-
regional conquer linear model. In the next section, to explore Question
2, a more detailed discussion is carried out around the possible corre­
sponding physical mechanisms of sub-regional properties and the key
features in determining the sub-regional properties.
3.2.3. Physical insights in oxidation dynamics implied by model
interpretable information
In the previous section, the existence of another key parameter c3
that determines Kp has been found through data mining. Feature
F. Yang et al. Acta Materialia 266 (2024) 119703

Fig. 5. Kp prediction model construction process based on the strategy of the traction of physical priori formula. a Fitting result based on the previously
proposed empirical formulation; the fitted equation is marked in the figure. b-c Analysis results of the Kp-U relationship, the four segmented regions according to the
data distribution characteristics are marked in Fig. b, and the fitted R values of four sub-regional linear function are marked in Fig. c. d Generalization performance
of the classification ML model on CBCV given in the form of the confusion matrix. e-f Prediction results of the novel empirical formulation on CBCV. The predicted
subgroups of each data point are marked in Fig. f. The true subgroup of the wrong predicted data points is marked using “£”.

PE_var]. Except Valγeff , these features consist of CBFVs and diffusion-

′
Table 2
The results of fitting c2, and c3 in Eq. (9) and the fitted segment equations using related features, which are more conducive to the prediction of c3
the data points of subgroups 1–4, respectively. compared to the compositional features or activity features. This result
Group Fitted c2 Fitted c3 Fitted equation indicates that the CBFVs and diffusion-related features may reflect some
of the typical characteristics of this unknown mechanism.
Group 1 0.055 − 0.84 ln(Kp) = 0.055 U – 0.84
Group 2 0.050 − 4.06 ln(Kp) = 0.050 U – 4.06 In addition to the mechanism controlled by the ionic migration in the
Group 3 0.052 − 6.83 ln(Kp) = 0.052 U – 6.83 oxide layer proposed by Wagner [64], some intrinsic properties of su­
Group 4 0.048 − 10.23 ln(Kp) = 0.048 U – 10.23 peralloys such as defect and diffusion have also been proved to have
strong influences on the ionic diffusion and further oxidation [58,
65-67]. The CBFVs and diffusion-related features appear to be highly
engineering in modeling sub-regional properties provides valuable re­
relevant to these effects as they can reflect the defect and diffusion
sults for the revelation of the mechanism behind this key parameter. As
properties respectively. Therefore, we infer that the physical implication
the feature engineering results shown in Supplemental 2.3, the optimal
of this additional determinant term c3 in Eq. (9) could correspond to the
features set is [e/a_avg, Valγeff , CE_avg, ir_var, D_Ni, D_Ni3Al, VE_avg,
′

9
F. Yang et al. Acta Materialia 266 (2024) 119703

mechanism controlled by the defect and diffusion properties of super­ Table 3

alloys, which could also be the essential reason for the effectiveness of c3 Key features for predicting Groups 1–4 and their impact on SHAP values in the
for modeling. prediction of specific sub-regional properties.
Further, with the aid of the SHAP tool, we obtain the global inter­ Sub-regional Features Physical meaning The effects on
pretable information from the classification LGB model to capture the properties SHAP prediction
key features and understand their specific effects. Fig. 6(a-d) visualizes for Kp

the feature’s contributions to the model for each of the four subgroups Group 1 e/a_avg Average concentration of free Positive
and the joint distribution plots of the top two ranking features in terms electrons
effective valence electron Positive
of SHAP feature importance. The distribution of subgroup data on the Valγeff
′

number based on γ’
top two ranking features is relatively concentrated and can be discrim­ Group 2 CE_avg Average Cohesive Energy Positive
inated to some extent, so the top two features can be considered as D_Ni3Al Effective diffusion coefficient Mixed effects
primary controlling features. The top two key features and the contri­ of Ni3Al
butions of these features to the SHAP values for Groups 1 to 4 are Group 3 PE_var Variance of electronegativity Positive, but
among Ni-X (alloying slightly mixed
described in Table 3. elements) effects
Among them, PE_var is worth noting which is most important in the – Negative
Valγeff
′

predictions of Groups 3 and 4. According to the definition of PE_var (see

∑n
Table 1), we have δ(P)∝ i=1 ci |Pi − PNi |. Considering the strong cor­
relation between |Pi − PNi | and Ni-X (X represents the alloying elements)
bond energies, higher PE_var values mean stronger chemical bonding
between Ni-X. Further, stronger Ni-X bonding could decrease the
probability of successful solute-vacancy exchange by increasing ΔENi− Va
or ΔEX− Va , according to the definition of the rate of successful atom-
vacancy exchanges Г Va [1] as follows.
(
ΔENi/X− Va
) diffusion behavior of oxide film-forming cation Al3+.
Г Va = v0 exp − (12)
RT
Where v0 is the attempt frequency and ΔENi/X− Va is the activation energy
associated with the migration of atom (Ni/X) into a neighboring vacant
site. As a result, the vacancy-mediated diffusion of metallic cation is
delayed and lower Kp values are present. It is worth noting that Kp is also
influenced by other features, such as Valγeff and CE_avg, as demonstrated
′
Group 4 PE_var – Positive, but
slightly mixed
effects
CE_avg – Negative
effect of PE_var on SHAP. Besides, the contributions of γ’ phase
composition on diffusion are not to be neglected, the effective diffusivity
D_Ni3Al determines the net vacancy flux in γ’ [68] and affects the
Combining the analysis of the specific roles of the features provided
by SHAP and existing materials theory, both PE_var and D_Ni3Al could
affect the diffusion of Al3+. It also demonstrates the comprehensibility
and credibility of SHAP interpretable information, and this further
supports gaining other physical insights. Feature e/a_avg and especially
feature CE_avg are highly important for predicting Groups 1 and 2 with
high Kp. It can be inferred that elemental cohesive energy and free

electron concentration are strongly correlated with Kp. These two

by the joint distribution plots in Fig. 6c-d. There may be coupling effects properties reflect the characteristics of chemical bonding between
among these two features and PE_var, which leads to a slightly mixed

Fig. 6. The SHAP values of features obtained from the LGB model used for classification and the joint distribution of the top two features. a-d The SHAP
values of features and top two features (ranking in SHAP importance) distribution for the predictions of Groups 1–4. In violin plots, the color bars indicate the
variation of feature values from small to large, and the larger SHAP values mean the larger contribution to the prediction, so it can be used to show the effects of
features on model predictions, whether positively or negatively.

10
F. Yang et al.
alloying elements, which are also related to the formations or stabilities
of defects. In Ni-based SX superalloys, these defects such as interfaces
and dislocations tend to act as fast diffusion pathways, thereby affecting
the diffusion rate of ions during oxidation. However, the e/a_avg and
CE_avg are calculated for the whole alloy with a weighting average
method in this work, and it is still unfeasible to traverse the bonding
behavior and cohesive energies of γ-Ni and γ’-Ni3Al phases with
different defective configurations and compositions for superalloys.
Therefore, the impacts of these two properties could be clarified further
by studying specific chemical configurations using theoretical calcula­
tions (first-principles calculation and/or Monte Carlo simulation) in
future works. These results further support the physical meaning infer­
ence on the sub-regional properties and also imply that different sub-
region properties may correspond to different ways of ionic diffusion.
The revelation of key features also provides favorable insights into
alloy design. To reduce the damage of oxidation to the γ’ phase, the
design of alloys with smaller Kp could delay the dissipation of γ’
strengthening element - Al. On the other hand, higher U could induce the
formation of continuous thicker Al2O3 to enhance the environmental
resistance of the alloy. With a sufficiently large U value, the selection of
alloys belonging to Group 3 or 4 may satisfy both the requirements for
sufficient environmental resistance and low damage to the near-surface
′
microstructure, and the features including PE_var, CE_avg, and Valγeff can
be used as specific designed target parameters.
3.2.4. The ensemble of feature engineering-based ML models and a sub-
regional conquer linear model
Finally, we integrate the RF prediction model obtained in Section3.1
with this empirical formulation based on ensemble learning [69]. From
the perspective of ML, for the construction of the model of the rela­
tionship between composition and Kp, it is obvious that the RF model
and the sub-regional conquer linear model inspired by a physical for­
mula have different hypothesis spaces, which can be reflected in the
difference in the distribution of pair plots in Figs. 4b and 5e, however,
the two models achieve similar generalization performance. Therefore,
with the ensemble of these two models, the corresponding hypothesis
space could be expanded, and the gap to the true composition - Kp
relationship could be further narrowed. Specifically, we use the average
Fig. 7. Prediction results of the ensemble model integrating the Kp prediction
model based on feature engineering (Section3.1.1) with the novel empirical
formula (Section3.2.4) on CBCV.
11
Acta Materialia 266 (2024) 119703
of the predictions of these two models as the predicted Kp. The R value of
this ensemble model on CBCV is greatly improved to 0.901, as shown in
Fig. 7. The predicted outlier problem is greatly alleviated especially by
comparing the predicted outlier regions in the previous two models. The
ensemble learning enables the generalization performance of the Kp
prediction model to be greatly improved. This ensemble Kp model is
used as the final Kp prediction model and applied in subsequent
near-surface microstructural degradation prediction tasks.
3.3. Modeling oxidation-induced degradation of near-surface
microstructure
3.3.1. Construction of near-surface degradation γ’ feature ML prediction
model based on ML
In this section, we concentrate on the prediction of near-surface
microstructural degradation features. It is an inevitable trend for aero
engines to serve at higher temperatures, and the strong degradation of γ’
caused by high temperatures affects the service performance of the Ni-
based SX superalloy. Here we aim to construct a prediction model for
the degradation γ’ features of near-surface applicable to high tempera­
tures by orienting the study temperature at 1100 ◦ C. Modeling alloy and
microstructural degradation features using directly designed objects -
nominal compositions may be more desirable in alloy design work,
unfortunately, the datasets containing a sufficient amount of nominal
compositions and microstructural degradation features are missing, and
cannot support this goal. Even if these data could be added by ongoing
experiments, the process would undoubtedly be extremely cost-
intensive. Modeling the physical process of oxidation-induced near-
surface microstructural degradation is a feasible scheme, as shown in
Fig. 1. In Sections 3.1 and 3.2, the relationship between composition and
Kp has been constructed for the continuous alumina-forming Ni-based
SX superalloys. Kp can be approximated as the growth rate of the
continuous Al2O3 when it is a rate control step, which means that we can
obtain the diffusion flux of Al during the degradation of the near-surface
γ’. Naturally, the problem is focused on the connection between the
near-surface composition and microstructural features. Sufficient near-
surface compositional and microstructural characterization data can
be obtained using modern microscopic characterization tools to support
the construction of a near-surface feature prediction ML model. This
solution trades off the simplicity of input but solves the barrier of data
volume.
Four continuous alumina-forming alloys are utilized to construct the
near-surface microstructural degradation datasets (See Section2.2).
DD32 alloy is shown to be a continuous alumina-forming alloy [47], For
ICSX1, ICSX2, and DD91, we confirm that these alloys are also contin­
uous alumina-forming alloys and the composite of the oxide layers and
the oxide composition analysis using EDS are illustrated in the Sup­
plemental 2.5. In the following work, to validate the accuracy of the
CKM prediction process, ICSX2 is applied as the model alloy for vali­
dation. The data from other alloys are used to train the ML models. It is
worth mentioning that the near-surface composition distributions of the
unknown newly designed alloys can be obtained by thermodynamic
calculations and utilized as inputs to the ML model of near-surface
feature prediction, enabling us to complete the entire CKM prediction
process without relying on experimental measurements. Additionally,
ICSX1, ICSX2, and DD91 can also be used to further test the general­
ization performance of the Kp prediction model in Section3.2.4 for un­
known alloys, this part is demonstrated in Supplemental 2.6. The
results further support the good generalization performance of the Kp
prediction model.
The ML models including ENet, KRR, SVR, RF, LGB, and MLP are
employed to construct the prediction models for microstructural
degradation features in the near-surface. The generalization perfor­
mance of the six ML models on the three datasets is shown in Fig. 8 a1,
b1, c1. RF, SVR, and MLP show the optimal performance in the prediction
of γ’ fraction, γ’ size and γ’ shape factor. The MAE error of the RF model
F. Yang et al.
Fig. 8. ML model for predicting near-surface γ’ degradation features, including model selection and the prediction results of optimal and suboptimal
models. a1-a3 Model for predicting γ’ fraction. b1-b3 Model for predicting γ’ shape factors. c1-c3 Model for predicting γ’ size.
for predicting the γ’ fraction is 0.101 and the MAE of the SVR model for
predicting the γ’ shape factor is 0.095, which is accurate enough for the
prediction targets distributed between 0 and 1. The MAE and R2 of the
MLP model for predicting γ’ size are 0.431 and 0.856 respectively, this
model has also achieved sufficient accuracy. In addition, we find that the
suboptimal model exhibits similar generalization performance as the
optimal model. Considering that the prediction of a single ML model
could be biased, so we ensemble the optimal and suboptimal ML models
as the final near-surface γ’ degradation prediction model to further
reduce the possibility of introducing the prediction bias. The prediction
results of the optimal and suboptimal models are all shown in Fig. 8.
Besides, we extract the internal feature importance of alloying ele­
ments from the constructed RF models for the prediction of γ’ fraction,
shape factor and size to investigate the effect of alloying elements on
near-surface microstructural features. The results are shown in Fig. 9.
For these three microstructural features, Ni, Al shows high feature
12
Acta Materialia 266 (2024) 119703
importance, the γ’-γ phase transition due to the local Ni-Al composition
change caused by Al dissipation in γ’-Ni3Al is one of the main causes of
microstructural degradation, this is indirectly reflected in the features
importance. Regarding the influence of alloying elements on the γ’
shape factor, it can be found that Re and Mo have high importance in
addition to Ni and Al. The strong influence of Re and Mo on the γ/γ’
lattice mismatch indirectly determines the interfacial energy of the γ/γ’,
which in turn changes the shape of the γ/γ’ interface. And considering
the effect of γ’ directional coarsening on γ’ shape, the decrease of alloy
γ/γ’ lattice mismatch by Re and Mo could promote the γ’ directional
coarsening [70–72]. Interestingly, a small concentration of the
γ’-forming element Nb also has a significant effect on the prediction of
the γ’ shape factor, but the specific effect mechanism is unclear and
needs further investigation.
F. Yang et al.
Fig. 9. Feature importance of top-ranked alloying elements extracted from RF
models for predicting γ’ fraction, γ’ shape factor and γ’ size.
3.3.2. An instance of the CKM prediction flow: demonstrate the calculation
process and the prediction reliability
We have completed the two key tasks in the CKM prediction work.
Finally, we use the ICSX2 alloy to demonstrate the entire CKM predic­
tion flow and to further validate the reliability of the model. The pre­
dicted Kp of the ICSX2 alloy is 0.0305 g2/m4/h (8.472 × 10− 14 g2/cm4/
s). In the comparison of the Kp of ICSX2 with the Kp of pure oxides from
the literature [73], it can be found that it is almost consistent with the Kp
of pure alumina. Therefore, its oxidation rate can be considered as the
growth rate of Al2O3, the consumption of Al from the near-surface γ/γ’
provides the necessary Al. According to the conservation of mass, we can
obtain the diffusion flux of Al. In the DICTRA diffusion simulation
embedded in Thermo-Calc, we simulate the distribution of alloying el­
ements near the surface of ICSX2 undergoing diffusion for 100 h at
1100 ◦ C by using the Al diffusion flux as a boundary condition. It is
worth mentioning that before carrying out this simulation, a validation
experiment is performed to verify the accuracy of the thermodynamic
simulation method employed. The distribution of alloying elements near
the surface of René N5 alloy during its isothermal oxidation at 980 ◦ C for
100 h is calculated and compared with the results reported in the
literature, which are presented in Fig. S.8. The simulation results pro­
vided by Thermo-Calc are almost identical to the elemental distributions
obtained from experimental measurements. The thermodynamic simu­
lation results of ICSX2 are also illustrated in Fig. S.10, including its
near-surface elemental distribution at 3 h, 6 h, 10 h, 20 h, 50 h, and 100
h.
Combining with the ensemble ML model obtained above, the γ’
features distributions of the ICSX2 in the near-surface are predicted and
the results are summarized in Fig. 10, the scaled value of the calculated
Al content is provided, as marked by the green dotted line. The results
calculated using the experimentally measured compositions are also
presented. The predicted γ’ fraction, γ’ shape factor and γ’ size distri­
bution of the γ’ reducing the layer of ICSX2 alloy near the surface are in
general consistent with the experimentally measured results. Further,
the ML models capture the sensitivity of γ’ microstructural features
evolving on both spatial and time scales. As shown in Fig. 10a, the region
with obvious γ’ degradation features gradually lengthens over time, and
the ML model captures this trend. The predictions are in good agreement
with the experimental results even in the γ’ reducing region with long
gradients of γ’.
In addition to the oxidation-induced evolution of the microstructure,
its evolution features driven by high-temperature diffusion over time are
also captured. The dissolution and coarsening of the γ’ phase are typical
features of the evolution of the microstructure of both under high-
temperature conditions. As shown in Fig. 11, we provide the sensi­
tivity of the predicted γ’ fraction and γ’ size evolution with time. In the
region near the interior of the alloy away from the γ’ degradation layer,
the γ’ fraction predicted by the model gradually decreases with time as
13
Acta Materialia 266 (2024) 119703
shown in Fig. 11a. Actually, the dissolution of γ’ [74] can lead to a
decrease in the γ’ fraction, so it can be considered that the model cap­
tures the characteristics of the evolution of the alloy itself. As shown in
Fig. 11b, the coarsening feature of the γ’ with time is also captured, and
the γ’ that undergoes longer time shows a larger size in the 50~100 um
region. It is noteworthy that there is a turning point in Fig. 11b. In the
region from 0 to 50 um, there is no significant difference in the γ’ size
that has undergone different evolution times, which could be explained
as a result of the combined effect of the reduction of the γ’ size caused by
Al consumption and the coarsening of γ’.
3.3.3. Prospects: potential applications of CKM prediction flow and possible
advances using generative deep learning models
In the above results, we demonstrate the prediction process and ac­
curacy of the predicted evolution features of the near-surface micro­
structure. The interaction between dislocation and γ’ with different
fractions, sizes, and morphisms usually correspond to different creep
strengthening mechanisms [22,75,76]. In the near-surface degradation
region, the γ’ distribution shows a transition from low fraction to high
fraction and small size to large size, as well as involves the evolution of
the γ/γ’ interface. Therefore, a variety of creep strengthening mecha­
nisms could be involved in this region. Considering the large proportion
of γ’ reducing area in the alloys with thin wall structures, the influence
of the excessive zone cannot be ignored. In this case, the quantitative
prediction of near-surface γ’ features can be utilized to clarify the creep
strengthening mechanism involved and further predict the creep resis­
tance by combining with the corresponding constitutive model, which is
of great significance for the design of alloys with thin-walled structures.
From the point of view of material informatics, another interesting
research direction is that the use of near-surface microstructural features
may help us directly obtain near-surface microstructural images.
Generative deep learning models [77,78] have promoted the learning of
the data distribution of the material’s microstructure data and the
generation of highly realistic microstructural images [32,79,80].
Further, microstructural features can be utilized to constrain the dis­
tribution and generate near-surface microstructural morphology. In
addition, the calculation process using Composition - Features (γ’ fea­
tures) - Generated Microstructure could be simpler than that using
Composition - Generated Microstructure because the microstructural
features provide the necessary prior information without requiring more
data. It is undoubtedly attractive to directly obtain the near-surface
microstructural morphology. This work will be carried out in the future.
4. Summary
In this work, to achieve the prediction of oxidation-induced micro­
structural degradation features in the near-surface from the composition
of the Ni-based SX superalloys, we propose an ML-based CKM rela­
tionship prediction framework from the data intelligence perspective,
which has been proven to be accurate and efficient. Two strategies
including the ML based on feature engineering and ML with a prior
formula traction have guided the precise learning of the compositions -
Kp relationship and enlarged the composition space of reliable Kp pre­
diction, establishing a firm foundation for the subsequent accurate
simulation of near-surface elemental distribution. In strategy 1, feature
engineering effectively promotes the generalization performance of the
Kp prediction ML model. Thermodynamic activity features are demon­
strated to be more effective compared to simple composition features,
and the newly proposed theoretical dynamic feature - Valγeff also plays an
′
important role in the prediction of Kp. In strategy 2, an enhanced Kp
prediction model - a sub-regional conquer linear model is proposed for
continuous alumina-forming SX superalloys. We find that the alumina
formation energy U is sub-regional linear with lnKp . The bias terms - c3
that determine the sub-regional linear properties are quantified and a
classification model is constructed to predict the sub-regional linear
F. Yang et al. Acta Materialia 266 (2024) 119703

Fig. 10. The near-surface distribution of γ’ fraction, shape factor and size in 3 h, 6 h, 10 h, 20 h, 50 h and 100 h of ICSX2 alloy predicted by CKM prediction
flow. a-c the predicted results of γ’ fraction, shape factor and size, respectively. Note that the distribution of the calculated γ’ features using the experimentally
measured alloy composition distribution is marked with orange dots, and the scaled value of the Al content calculated from the Thermo-Calc DICTRA module is
marked as the green dotted line. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)

14
F. Yang et al.
Fig. 11. The sensitivity of γ’ fraction and γ’ size of ICSX2 on the time scale calculated by CKM prediction process. a The sensitivity of γ’ fraction. b The
sensitivity of γ’ size.
properties from alloy compositions. Further, combining the analysis of
the optimal feature subset obtained from feature engineering and
interpretable information, the influence of the intrinsic defects and
diffusion properties of the alloy on oxidation is considered to be a po­
tential physical mechanism corresponding to c3. Specific key features
and their roles influencing each sub-regional property are revealed.
Besides, PE_var and CE_avg are also alloy design-friendly features that
could be utilized to design alloys with both environmental resistance
and weak near-surface microstructural damage rates. With the ensemble
of the two strategies above, the final Kp prediction model has achieved
an outstanding generalization performance and its R-value is signifi­
cantly increased to 0.901 on CBCV.
The relationship model between the near-surface elemental distri­
bution and the γ’ features including volume fraction, shape factor, and
size has been established based on ML. Dynamic simulation-DICTRA is
used to calculate the near-surface elemental distribution based on the
predicted Kp and the entire CKM prediction process is completed finally.
The proposed CKM prediction flow is proved to be reliable, and the near-
surface γ’ features of the validation alloy are accurately predicted on
both temporal and spatial scales. Moreover, the typical microstructural
evolution of Ni-based superalloys at high temperatures including γ’
resolution and coarsening are well captured. With the further expansion
of the near-surface microstructural evolution dataset in the future, the
accuracy of CKM prediction could be continuously improved, and its
assistance in the prediction of key mechanical properties is worth
expecting to guide the design of Ni-based SX superalloys for thin-walled
blades.
5. Data and code availability
The data supporting the findings of this work is available in the main
text and supplementary material. The raw data and code are available
on https://github.com/fanYang-X/Modeling-kp-for-oxidation-of-
superalloy, except for data from part of the ongoing study.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgment
The financial support provided by National Natural Science Foun­
dation of China (NSFC) under grant No. 92360302 for carrying out the
present research work is gratefully acknowledged. This work was
15
Acta Materialia 266 (2024) 119703
supported by Science Center for Gas Turbine Project (NO. P2021-A-IV-
001–003) and Science Center for Gas Turbine Project (NO. P2022-B-IV-
005–001). Most of the calculations in this study were done on Tianhe-II
high performance computer system in the National Supercomputer
Center in Guangzhou, China. This research was also supported by the
high-performance computing (IIPC) resources at Beihang University and
Chengdu Supercomputing Center. Wenyue Zhao designed the research,
and reviewed and edited the manuscripts. Fan Yang designed and
performed the research, constructed the ML model, experimental veri­
fication, analyzed data, and wrote initial manuscripts. Yi Ru supervision
and funding acquisition. Yanling Pei supervision and funding acquisi­
tion. Shusuo Li supervision and funding acquisition. Shengkai Gong
supervision and funding acquisition. Huibin Xu supervision and fund­
ing acquisition. All authors reviewed the paper.
Supplementary materials
Supplementary material associated with this article can be found, in
the online version, at doi:10.1016/j.actamat.2024.119703.
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