Materials Science & Engineering A 800 (2021) 140118

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Materials Science & Engineering A

journal homepage: http://www.elsevier.com/locate/msea

Quantification of the temperature threshold of hydrogen embrittlement in

X90 pipeline steel
Xiao Xing a, b, Ran Cheng c, Gan Cui a, b, Jianguo Liu a, b, Jinxin Gou a, b, Chao Yang a, c, Zili Li a, b, *,
Feng Yang c
a
College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao, 266580, China
b
Shandong Key Laboratory of Oil & Gas Storage and Transportation Safety, Qingdao, 266580, China
c
Shengli Oilfield Company, SINOPEC, Dongying, 257094, China

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

Keywords: In the current research, the dependence of hydrogen embrittlement (HE) on the temperature in X90 steel is
Hydrogen embrittlement studied through experimental tests and molecular dynamics simulations. Slow strain rate tests (SSRT) were
High strength pipeline steel applied to X90 specimens in the air and the simulated groundwater solution (called NS4), respectively. The
Temperature threshold
fracture morphologies of the specimens were observed by scanning electron microscope (SEM). The results
Molecular mechanism
indicate that the temperature threshold of hydrogen embrittlement (HE) in X90 steel is 313 K, beyond which the
Predictive model
HE would be weakened with the rise of temperature, and below which the HE would be enhanced with the rise of
temperature. To illustrate the underlying mechanism of this phenomenon, molecular dynamics simulations were
applied to quantify the correlation of temperature with hydrogen diffusivity, and the results of Devanathan-
Stachurski tests were used to quantify the bulk hydrogen concentration at different temperatures. A theoret­
ical model was thus developed based on hydrogen potential thermodynamics to predict the threshold temper­
ature. The predictive model matches well with experimental results, revealing the promoting effect of hydrogen
diffusion and accumulation on the crack growth, which is fundamental for understanding hydrogen-induced
damage in structural materials.

1. Introduction
With the development of the energy industry, high strength x-steel is
widely used in the transportation of oil and gas. Typically, the large-
amount and long-distance transportation of oil and gas demand the
high yield strength steel to reduce the thickness of the pipeline. How­
ever, the high strength steel, i.e., X90, is more susceptible to HE,
resulting in low fracture toughness and limiting its’ application [1,2].
Over decades of research, mechanisms of HE had been well documented.
The assumptions in previous studies could be briefly introduced as
enhanced cleavage cracking [3,4], enhanced dislocation nucleation
from the crack flanks and tip [5,6], reduction in the dimension of the
dislocation slip bands [7], local amorphization around the crack tip [8],
and enhanced plasticity [9,10]. Based on those mechanisms, the HE
could be enhanced by increasing the surface hydrogen generation rate
and uptake (bulk hydrogen concentration), increasing the saturation
concentration at the crack tip, or increasing the hydrogen movement
velocity [11].
Xing et al. examined the bulk hydrogen concentration in X80 steel
and proved that bulk hydrogen concentration increased with the rise of
temperature [12]. Beck et al. examined the hydrogen diffusion as a
function of temperature. The primary expression of hydrogen diffusion
is an exponential function of (-1/T) [13]. Jiang et al. verified the hop­
ping path of hydrogen atoms between neighboring tetrahedral sites, and
the diffusion constant Do was indicated as 1.5 × 10− 7 m2/s [14]. The
relationship of hydrogen diffusion velocity with crack growth grate had
been examined by Song et al., and a positive correlation of hydrogen
movement and crack growth had been demonstrated [15,16]. Dadfarnia
et al. concluded that hydrogen atoms that travel across dislocations or
voids would be trapped. As those defects are saturated with hydrogen
atoms, the diffusible hydrogen atoms continuously diffuse to the crack
tip [17]. Hence, only diffusible hydrogen atoms at the crack front could
contribute to micro-crack generation and growth. To extend the progress
of previous research, in this study, the relationship of hydrogen gener­
ation in the groundwater with temperature is determined. The hydrogen
movement rates at different temperatures are also quantified. Hydrogen

* Corresponding author. College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao 266580, China.
E-mail addresses: zilimenhuzu@163.com, lizili@upc.edu.cn (Z. Li).

https://doi.org/10.1016/j.msea.2020.140118
Received 5 June 2020; Received in revised form 13 August 2020; Accepted 14 August 2020
Available online 29 August 2020
0921-5093/© 2020 Elsevier B.V. All rights reserved.
X. Xing et al.
saturation concentration in the stress concentrated zone ahead of the
crack tip is calculated as well. Ultimately, the dependence of
hydrogen-induced cracking on temperature could be clarified. Note­
worthily, to determine the H saturation concentration around defects is
complex: if the bulk hydrogen concentration co was a constant, the
saturation concentration would be negatively related to the tempera­
ture. However, the value of co was in fact changeable [18]. The co value
is positively related to the ratio of osmotic current density over diffu­
sivity of hydrogen atoms, indicated as i∞ /D. In this expression, both i∞
and D are boosted by temperature [19,20]. Hence, the ratio might not
change linearly.
Theoretically, if the time for H to saturate the micro crack at different
temperatures could be quantified, the effect of temperature on HE fail­
ure could be concluded. Given that no universal illustration of how the
temperature affected HE mechanism, and no predictive model has been
developed to quantify the effect of the temperature on HE in high
strength X90 steel, this study examined the underlying HE mechanisms
under the influence of different temperatures and incorporated a pre­
dictive model to quantify this relationship. To be more specific, in this
study, the SSRT was applied to X90 compact specimens in the NS4 so­
lution at different temperatures to identify the effect of temperature on
HE failure. To illustrate the underlying mechanism, the molecular dy­
namics simulations are applied to quantify the correlation of tempera­
ture with hydrogen diffusivity, and the results of the Devanathan-
Stachurski method are used to quantify the bulk hydrogen concentra­
tion at different temperatures. A theoretical model was thus developed
based on hydrogen potential thermodynamics to predict the threshold
temperature.
2. Experimental
The material used for this study was X90 pipeline steel. The chemical
composition of the material was the following: Fe base, 1.81% Mn,
0.29% Ni + Cu, 0.261% Mo, 0.19% Si, 0.04% C et al. wt. % [21]. The
microstructure of the specimen is mainly fine acicular ferrite, lath and
granular bainite, a small amount of irregular polygonal ferrite, and flake
pearlite. There are a few granular M-A components in the adjacent
ferrite or the boundary between ferrite and bainite [22]. At room tem­
perature, the maximum strength of the material is 654 MPa, the yield
strength is 592 MPa, and the elongation is around 14.23%. The SSRT
specimens were cut along the pipeline circular direction to ensure that
the stress loading direction was perpendicular to the fracture surface
direction found in the field. The specimens were machined with national
standards [23]. Before the tests, the specimens were polished down to
1500 grit, then be numbered, and be sealed with silica gel at both ends.
The grinding direction should be consistent with the direction of tensile
stress to ensure that there is no surface crack initiation during loading.
After that, the specimens were cleaned with acetone, deionized water,
and alcohol in order to remove the sundries on the testing section. After
Fig. 1. (a) The chamber to merge the specimen and the solution was NS4. (b) The geometry of the specimen, the unit of all values is millimeter.
2
Materials Science & Engineering A 800 (2021) 140118
being dried by cold air, specimens were put into the dryer for 24 h before
testing. The SSRT was performed in a near-neutral pH solution, namely
the NS4 solution. The NS4 solution [24] has the following composition:
122 mg/L potassium chloride (KCl), 483 mg/L sodium bicarbonate
(NaHCO3), 137 mg/L calcium chloride (CaCl2), and 131 mg/L magne­
sium sulfate (MgSO4⋅7H2O). Before the tensile tests, N2 with a purity of
99.5% was slowly introduced into the solution for deaeration for 1 h to
ensure that the test was carried out in an oxygen-free environment.
During the experiment, 5% CO2 + 95% N2 was added continuously to
maintain the near-neutral pH environment.
To study the effect of the temperature, a chamber that could be used
to control local temperature was designed as Fig. 1 (a). During the
experiment, the unsealed section of the sample was immersed in the NS4
solution in the corrosion chamber, and the temperature of the NS4 so­
lution was controlled by circulating constant temperature liquid
(alcohol was used below 283 K, and purified water was used above 283
K) in the interlayer around the chamber. The geometry of the test
specimens is shown in Fig. 1 (b).
The SSRT was performed at the temperature of 273 K–333 K. The
strain loading rate maintained the same at 1 × 10− 6/s. A parallel test
was also carried out in air at 293 K. After tests, all specimens should be
ultrasonically cleaned with rust remover. Subsequently, specimens were
cleaned with alcohol and dried with cold air. The shrinkage and ductility
of the sample would be measured and calculated. The fracture mor­
phologies of the specimens were observed by scanning electron micro­
scope (SEM).
3. Results and discussion
3.1. Change of physical properties of X90 steel with temperature
The stress-strain curves of X90 pipeline steel in the air at 293K and
the near-neutral simulated soil solution at different temperatures are
shown in Fig. 2. The strain stress curves can be divided into an elastic
deformation stage and a plastic deformation stage, and the curves of the
elastic deformation stage basically coincide. Compared with the tensile
curve in the air, the yield strength increased. The toughness of the steel,
which could be denoted as an area surrounded by the curve and the X
coordinate axis, decreased to some extent in the solution, indicating that
the HE occurred in X90 pipeline steel as the specimen was immersed into
the NS4 solution.
To compare the HE sensitivity at different temperatures directly, the
ductility δ and shrinkage ratio of fracture area Ψ of X90 specimen in the
solution and in the air are compared respectively (Fig. 3). For the
ductility and fracture area shrinkage, the same regularity was recorded:
273 K > 283 K > 333K > 323 K > 293 K > 303 K > 313 K (δ, Ψ ). Previous
studies have shown that the ductility of high-strength steel increases
linearly with the increase of temperature in the air, but this linear
relationship cannot be observed in the NS4 solution. In the NS4 solution,
X. Xing et al.
Fig. 2. The strain stress curves of X90 specimens in the NS4 solution at
different temperatures and in the air at 293 K.
Fig. 3. Fracture area shrinkage and ductility of X90 specimens in the NS4 so­
lution at different temperatures.
specimens at 273 K~ 283 K possessed good ductility, and the ductility
decreased as the temperature increased. The ductility minimized at 313
K, which indicated that the embrittlement effect was maximized at 313
K. Then the ductility of specimen returns to a level close to its ductility at
283 K, as the temperature was increased to 333 K. The fracture surface
area shrinkage [25] is another indicator to determine the brittle/ductile
feature of HE failure. If the material is ductile, the necking will occur,
and the area of the fracture surface will be small. If the steel is brittle, the
fracture will occur at a smaller strain, and the fracture area will be
larger. The geometry of the fracture surface has verified that the area of
the fracture surface is maximized at 313 K. Therefore, the change of
fracture shrinkage and ductility shows a consistent pattern.
The fracture surface geometries at different temperatures and in air/
NS4 were examined with SEM (Fig. 4). Compared with the fracture
surfaces in the NS4 solution, the fracture in the air had an evident
necking phenomenon. Primarily, large and deep equiaxial dimples were
found on the fracture surface in the air. With the distribution of dense
dimples, a lot of small dimples were distributed around the large ones,
which was a typical ductile fracture feature. As the temperature was
ranging from 273 K–283 K in the NS4, the fracture morphology was
similar to that in the air, and the percentage of the area of fracture
surface shrinkage was about 49%, which was lower than the result
observed in the air. Parallel cleavage crack steps were identified at the
center of the fracture surface. The micro-fracture morphology was
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Materials Science & Engineering A 800 (2021) 140118
dominated by shallow dimples, and there were a few small planes with
brittle characteristics on the fracture surface. With the increase in
temperature, the dimples gradually became smaller, and the number of
dimples gradually decreased. When the temperature rose to 293 K, the
macroscopic necking phenomenon was not considerable, and the typical
ductile morphology had disappeared. When the temperature rose to 303
K, there were approximately no big dimples in the fracture’s micro­
morphology, the brittle fracture feature was prominent, and the quasi
cleavage fracture feature of the wavy pattern appeared. At the temper­
ature of 313 K, the fracture surface was the most even without observ­
able dimples at the current resolution. When the temperature continued
to rise to 323 K, the micro-fracture surface showed a relatively uniform
dimple shape. The ductile fracture feature was redetected, and the
percentage of area shrinkage in the fracture surface was 47.29%, which
was similar to the specimens experimented at 273 K–283 K.
The above results verify that hydrogen enhances the brittle failure.
The previous research also demonstrates that the effect of hydrogen on
dislocation nucleation is based on its slip system, the stacking fault en­
ergy of [111](112) slip system is increased with hydrogen concentration.
In contrast, the stack fault energy of [111](110) is decreased with
hydrogen concentration. Namely, the pinning effect happens in the [111]
(112) slip system, and the enhancement of mobility happens in the [111]
(110) slip system [3]. However, hydrogen atoms have a more significant
effect on decreasing free surface energy. Compared with the plastic
deformation, the hydrogen atom has a more apparent promoting effect
on the fracture. Hence, a hydrogen enhanced decohesion model will be
applied to predict the temperature effect in the following calculation.
3.2. The determination of temperature threshold
The brittle effect was maximized at 313 K based on the experimental
tests. Typically, the HE was predetermined by hydrogen diffusion,
average H concentration in specimen, and equilibrium concentration
around the defects, especially micro crack. The expression of the
hydrogen diffusion with temperature is shown as below:
D = Do exp(− Eo / kB T) (1)
where kB is the Boltzmann constant, Do is the diffusion constant, T is
temperature. To determine the Eo value, molecular dynamics simula­
tions were applied. The single-crystal model that was investigated in this
study was shown in Fig. 5 (a). The simulation cell comprised 55297 iron
atoms and 54 hydrogen atoms with sizes of 69 × 97 × 97 Å3 in three
dimensions. The periodic boundary condition was applied in the x-[110],
y-[001] and z-[110] dimensions. A canonical ensemble (NVT) [26,27]
with velocity rescaling was applied, and a constant temperature was
maintained using the Nose–Hoover method [27,28]. Atomic interactions
were described using the embedded atom method (EAM) [29,30]. The
Fe potential was based on the Mendelev form of EAM, and an extensive
database of energies and atomic configurations from density functional
theory (DFT) calculations [30] were used to fit the cross-interaction of H
and Fe. The single-crystal model was first constructed at 300 K, and heat
treatment was immediately applied to the model. After the model was
treated at the desired temperature for 500 ps, the measured square
displacements (MSD) were calculated using equation [31].
1 ∑N
MSD = |r(t0 + Δt) − r(t0 )|
2
(2)
2dN 1
where d represents the dimension of the models involved in this calcu­
lation, which is equaled to 3 for hydrogen bulk diffusion, N is the total
number of hydrogen atoms, and r(to) is the original position of H atom, r
(to+Δt) is the position after time interval Δt. The results were shown in
Fig. 5 (b). Diffusivities could be calculated by obtaining the slope of MSD
curves versus time, and the values had been shown in Fig. 5 (c). The
results verified that temperature facilitated the hydrogen diffusivity in
X. Xing et al.
Fig. 4. SEM images of the macro-fracture surface and micro-fracture surface of the X90 specimen at different temperatures: Air/293K; NS4/273K; NS4/283K; NS4/
293K; NS4/303K; NS4/313K; NS4/323K; NS4/333K.
iron.
The simulated D values would be applied in future calculation. The
typical Do value is 1.5 × 10− 7 m2/s [14], and Eo is the diffusion barrier,
which ranges from 0.035 to 0.142 eV. The fitted Eo is 0.08 eV, which
matches well with the experimental results.
The bulk hydrogen concentration is not related to the strength of the
steel, so the X80 results can be applied here to calculate the average
atomic hydrogen concentration in steel at different temperatures [12].
The osmotic current density i∞ was the terrace value, as was indicated in
Fig. 6. The relationship of i∞ and bulk hydrogen concentration co could
be illustrated as co = iFD
∞ lz
, where F is the Faraday constant and lz is the
thickness of the specimen.
The co values versus temperature had been shown in Fig. 7. Since
4
Materials Science & Engineering A 800 (2021) 140118
both i∞ and D increase remarkably with temperature, the co has a
threshold at T = 293 K. The corrosion reaction rate increases with
temperature at the surface of specimens. Thus, the hydrogen generation
rate increases correspondingly. Therefore, the hydrogen uptake rate
increases as a result. However, the diffusivity was not only related to the
hydrogen adsorption but also hydrogen desorption, because the diffu­
sivity process is reversible. Hydrogen atoms diffuse out faster than the
uptake rate as the temperature is below 293 K. The adsorption rate of
hydrogen atoms is much faster than the desorption rate as the temper­
ature is above 293 K. Therefore, the co value minimizes at 293 K.
To study the equilibrium hydrogen concentration around the defect,
the microcrack generation process was chosen as a reference. The stress
distribution around the microcrack is:
X. Xing et al. Materials Science & Engineering A 800 (2021) 140118

Fig. 4. (continued).

4(1 + ν)KI to the crack tip and enhance the fracture. Here we postulate that a nano
σ hyd = √̅̅̅̅̅̅̅ (3)
3π 2π r circular region ahead of the crack tip would capture hydrogen atoms and
hinder the hydrogen diffusion to the crack tip. The fracture is more likely
where v is the Poison’s ratio, KI is the stress intensity, and r is the dis­ to occur if the region could be saturated faster. Hence the ratio of the
tance from a specific position to the micro crack tip. The expression of total number of hydrogen atoms required to saturate stress concentrated
the equilibrium hydrogen concentration. zone over the hydrogen moving velocity to the crack tip could be applied
with stress and temperature could be shown as [32]. to characterize the level of HE.
( hyd ) The hydrogen moving velocity to the crack tip is quantified as fol­
σ ΩH
ceq = co exp (4) lows [33].
kB T
DFr (1 + v)Ω DKI
where ΩH is the partial volume of the hydrogen atom, and kB is the V= = √̅̅̅̅̅ (5)
kB T kB T3 2π r32
/

Boltzmann constant. The hydrogen assisted cracking rate is related to

the accumulation rate of hydrogen atoms to microcrack. However, The total hydrogen required to saturate a circular region is illustrated
hydrogen atoms should saturate the concentrated stress zone ahead of as Eq. (6). With hydrogen atoms being harvested from a region of only R
the crack tip. Afterward, the rest diffusible hydrogen atoms could diffuse ~ 160 nm around the crack tip, the R choice is in accordance with Song’s

5
X. Xing et al.
Fig. 5. (a) The geometry of the simulation model. The blue atoms are iron atoms, and red ones are hydrogen atoms. (b) The measured square displacement values of
hydrogen atoms versus temperature. (c) The diffusivities of hydrogen atoms versus temperature. (For interpretation of the references to colour in this figure legend,
the reader is referred to the Web version of this article.)
Fig. 6. The current density curves of X80 steel. The stable current density in­
creases with the temperature, which means more hydrogen atoms are generated
at the surface of the specimen [12].
Fig. 7. The bulk hydrogen concentration co at different temperatures.
6
Materials Science & Engineering A 800 (2021) 140118
crack propagation model [16].
( )
∫ R co exp 34(1+v)K IΩ
√̅̅̅̅̅
π kB T 2π r
2πrlz
N= / dr (6)
0 a3o 2
Fig. 8 shows that the ratio of N/V changed with the temperature. The
N/V value was comparatively larger at 273 K–283 K, which showed that
to saturate the stress concentrated zone requires more hydrogen atoms.
As the temperature increased, the N/V value decreased and minimized
as the temperature approached 313 K, which indicated that HE effect
optimized at this temperature. As the temperature continuously
increased, the N/V value began to increase with the temperature, which
proved that hydrogen effects were inhibited with the increase of tem­
perature beyond 313 K.
The threshold of the temperature originated from its complex effects
on the process of hydrogen diffusivity and accumulation. The hydrogen
movement(V) and bulk hydrogen concentration were increased with
temperature. Besides, the amount of hydrogen(N) required to saturate
the stress-concentrated zone around the initiated crack was increased
with temperature. However, the changing rates of N and V with tem­
perature are not the same. Hence, there is a threshold to minimize the N/
V value and maximize the HE. The mechanism verified in this paper only
estimates the temperature effect, and no specific method for predicting
the cracking rate caused by hydrogen has been proposed. Therefore,
Fig. 8. The ratio of N/V at different temperatures.
X. Xing et al.
future application on life prediction of high strength steel based on this
mechanism is worthy of further study.
4. Conclusions
In the current research, the temperature effect on the fracture of
high-strength X90 steel was tested both in the air and in the NS4 solu­
tion. The results revealed that the effect of the hydrogen atom on the
fracture is not monotonically increasing or decreasing. There is a
threshold value of temperature for X90 steel, beyond which the HE
would be weakened with the rise of temperature, and below which the
HE would be enhanced with the rise of temperature. A predictive model
was developed based on hydrogen accumulation and diffusion around
the micro crack. To fit the parameters in the quantification model,
molecular dynamics simulations were applied to determine the
hydrogen diffusivity values at different temperatures, and the
Devanathan-Stachurski experimental results were applied to calculate
the co values. Ultimately, the predicted model was verified that the
temperature threshold is 313 K, which is consistent with the experi­
mental results in X90 steel. Therefore, a practical implication of this
research is that the buried pipeline should not be operated at the tem­
perature of 313 K to avoid aggravating hydrogen embrittlement.
Given that the hydrogen diffusion is not related to the macro physical
property of materials, and the hydrogen accumulation is tremendously
dependent on the stress distribution around the crack tip. This quanti­
tative method could be applied to the other high-strength pipeline steels.
Moreover, the comprehensive application of the macro experimental
method, micro experimental method, and nano-scale molecular dy­
namics simulation method will provide a long-sought mechanistic
insight crucial for understanding hydrogen-induced damage in struc­
tural materials.
CRediT authorship contribution statement
Xiao Xing: Conceptualization, Methodology, Software, Writing -
original draft, preparation. Ran Cheng: Data curation, Writing - original
draft, preparation. Gan Cui: Visualization, Investigation. Jianguo Liu:
Visualization, Investigation. Jinxin Gou: Writing - review & editing.
Chao Yang: Software, Validation. Zili Li: Supervision, Investigation.
Feng Yang: Writing - review & editing.
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.
Acknowledgments
The authors would like to acknowledge the financial support from
the National Natural Science Foundation of China (52004323), Qingdao
Postdoctoral Applicable Foundation (BY20170214), Shandong Province
Doctoral Foundation (ZR2019BEE006), PetroChina Innovation Foun­
dation (Grant No. 2019D-5007-0505), and the Innovative Fellowships of
the China University of Petroleum (East China) (18 C × 02175 A).
Data availability statement
The data that support the findings of this study are available from the
corresponding author upon reasonable request.
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