Indian Institute of Technology Gandhinagar

Study the effect of alloying on mechanical properties of a

High Entropy Alloy

Course : MSE-402 Computational Process Design

November 30, 2021

Author Student ID
Tanishque Zaware 18110170
Smit Patel 18110115

Instructor - Prof. Raghavan Ranganathan

Contents
1 Tasks to be performed 3

2 Introduction 3

3 Input script 3

4 Time and MD steps 4

5 Studying mechanical properties of different alloys 4

5.1 Five element alloy-FeCoCrCuNi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
5.1.1 Stage-1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
5.1.2 Tensile Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
5.1.3 Compression Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
5.2 Four element alloy-FeCoCrNi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
5.2.1 Tensile Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
5.2.2 Compression Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
5.2.3 Inference . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
5.3 Three element alloy-FeCoNi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
5.3.1 Tensile Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
5.3.2 Compression Test . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
5.3.3 Inference . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20

6 Simulation GIFs 20

7 Conclusion and future work 20

8 References 21

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 2
1 Tasks to be performed
1. Perform mechanical deformation (tensile and compression), and study the Stress-strain response
2. Effect of strain rate, temperature on deformation characteristics
3. Vary the alloying behavior, i.e., ternary to quarternary to quinary (5-element) and study the response.

2 Introduction
In recent times, the discovery of high entropy alloys (HEA) have hinted possible breakthroughs in material
science field. High-entropy alloys (HEAs) are alloys that are formed by mixing equal or relatively large
proportions of (usually) five or more elements. To study the mechanical behaviour of HEAs we have used
LAMMPS (Molecular Dynamics) simulation. Based on Embedded Atomic Method (EAM) and the potential
energy function, tensile and compression tests were performed. The 5 element, 4 element and 3 element alloys
were designed using only five elements Iron(Fe), Nickel(Ni), Copper (Cu), Chromium(Cr) and Cobalt(Co).
Later, these alloys were tested at three different temperatures and at three different strain rates.

3 Input script
So first lets create an input script for a five element alloy (FeCoNiCuCr). Here we have created a FCC pure
crystal containing 7 unit cells along three directions (Refer to Figure 1). So using rule of mixtures approach
we calculated the lattice parameters for different alloys.

Figure 1: Lammps input script of 5 element alloy FeCoCrCuNi

Taking the example of FeCoCrCuNi, here there are 5 elements so we will create 5 boxes. Also, each element

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 3
has same composition, so out of 1 everyone should get 1/5 fraction. Using rule of mixtures, defining 0.2 to
type 2 i.e. Ni, we have 0.8 remaining. Even for Cr we want 0.2 from the remaining i.e. 0.8. Therefore, Cr
is 1/4th of 0.8 to get 0.2. Similarly, using this rule the fractions are assigned to every type of elements.

4 Time and MD steps

Below is a table representing the time required for particular MD steps and other parameters for tensile,
compression and stage-1 tests. Here the stage-1 states create initial equilibrated structure, whereas the
tensile and compression tests perform uni-axial tensile and compressive deformation respectively.

Figure 2: Table representing MD steps, time and frames

5 Studying mechanical properties of different alloys

5.1 Five element alloy-FeCoCrCuNi
5.1.1 Stage-1

Figure 3: Snapshots of stage-1.

The above figure represents the dislocation-free FCC structure of FeCoCrCuNi HEA. The colour representation
can be seen from the figure: red colour balls represent iron atoms, similarly Cobalt, Chromium, Copper,
Nickel are shown as pink, yellow, green and blue colour respectively.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 4
5.1.2 Tensile Test
Ovito visualization:

Figure 4: Snapshot of tensile test at 0ps

(b) Structure analysis at 60ps

(a) Snapshot at 60ps

Figure 5: Snapshot and structure analysis at 60ps of tensile test

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 5
 (a) Snapshot at 62ps

(b) Structure analysis at 62ps

Figure 6: Snapshot and structure analysis at 62ps of tensile test

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 6
 (a) Snapshot at 100ps

(b) Structure analysis at 100ps

Figure 7: Snapshot and structure analysis at 100ps of tensile test

Above four snapshots are taken during tensile deformation of FeCoCrCuNi HEA. The whole process is
performed for 100 ps. Figure 4 containing all green atoms is at the beginning of deformation, showing a
perfect FCC structure. Figure 5 is at 60ps, showing that FCC isn’t a major phase anymore. Introduction
of other phases can be seen from white colour atoms. Figure 6, at 62ps HCP(red atoms) is the major phase
and we also have presence of some dislocations like shockley represented as green lines. And in the final
state at 100 ps,i.e Figure 7, we again have FCC in majority and some dislocation still remains.
The change in shape of unit cell during deformation is easily noticed.

The stress vs strain graph of tensile test at 300K and strain rate 0.006*1012 s−1 is plotted below.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 7
 Figure 8: Stress vs Strain graph of FeCoCrCuNi in tensile test

The elastic region can be seen in the beginning where stress rises linearly with the strain. The maximum
stress achieved in this region is 18.9161 GPa at a strain of 0.17345. The beginning of plastic deformation
is seen when there is a sudden drop in the stress-strain curve. The change starts at 60 ps, we saw sudden
change in the major phase in the second snapshot in the previous figure. Both points represent the same
thing.
The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. Also,
the graph of G(r) vs distance is plotted. These plots are for tensile test.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 8
 (a) Temperature effect (b) Strain rate effect

(c) G(r) vs distance plot

Figure 9: Effects of temperature and strain rates along with the G(r) vs distance graphs of the tensile test
are plotted for the 5 element alloy FeCoCrCuNi

If we see the g(r) plot for the tensile deformation, the inset is a representation of time. We can see that at
the beginning(0 ps) we have a perfect crystal structure and at 60 ps we don’t see sharp spikes in g(r) plot,
i.e at this point we have a bit of amorphous structure whereas we had a perfect crystalline structure.

Now, let’s compare tensile deformation at different temperatures. Their isn’t much difference in behavior for
260 and 300K due to less difference in temperature. But at a much higher temperature of 1200K we can see
a significant difference, the maximum stress at 1200K deformation is 9.12979 GPa whereas it was 18.9161
for 300K deformation. So, the plastic deformation for 1200K would start at lower strain in comparison to
default deformation.
This aligns with the material behavior that with increase in temperature young modulus. When the
temperature of material increases, the atomic vibrations in the crystal structure also increases. This increase
in the atomic vibration also increases the atomic distances in the crystal and with the atomic force decreases.
This decrease in atomic forces leads to decrease in the young’s modulus of the material.

Another study we are doing is to see changes in stress-strain curve when strain rate is varied. Stress–strain
curves of tensile deformation at different loading rates is shown above. 0.001*1012 s−1 is too low so we didn’t
see any change in the structure, just a small linear region. Maximum stress in the linear region doesn’t change

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 9
with increase in strain rate from 0.006 to 0.01. As we know that young modulus is a fundamental property
and mainly changes with temperature and pressure. So the simulation results again align with the theory.
Strain rate of 0.001*1012 s−1 is too low so the curve achieved only a strain around 0.05, whereas we achieved
a strain around 0.5 for a strain rate of 0.01*1012 s−1 . So, if we want to achieve a strain of 0.5 for 0.001*1012
s−1 strain rate we would need to increase simulation period by 10 times.

5.1.3 Compression Test

Ovito visualization:

Figure 10: Snapshot of compression test at 0ps

(b) Structure analysis at 34ps

(a) Snapshot at 34ps

Figure 11: Snapshot and structure analysis at 34ps of compression test

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 10
 (a) Snapshot at 38ps

(b) Structure analysis at 38ps

Figure 12: Snapshot and structure analysis at 38ps of compression test

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 11
 (a) Snapshot at 60ps

(b) Structure analysis at 60ps

Figure 13: Snapshot and structure analysis at 60ps of compression test

Above four snapshots are taken during the compression test of FeCoCrCuNi HEA. The whole process is
performed for 60 ps.
Figure 10 is again for the perfect structure. Figure 11, at 34 ps, we have significant presence of other phases,
and at 38 ps we see presence of dislocations for the first time in a structure combined of FCC HCP phase.
In the final state both FCC and HCP phases are present with FCC in majority. HCP phase was never in
majority during compression, whereas it was in tensile deformation as discussed before.
The change in shape of unit cell during deformation is easily noticed.

The stress vs strain graph of compression test at 300K and strain rate -0.006*1012 s−1 is plotted below.

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 Figure 14: Stress vs Strain graph of FeCoCrCuNi in compression test

The elastic region can be seen in the beginning where stress rises linearly with the strain. The maximum
stress achieved in this region is 8.79679 GPa at strain of 0.10146. The beginning of plastic deformation
is seen when there is a sudden drop in the stress-strain curve, the change starts at 34 ps. During plastic
deformation we see a serrated plastic flow for some time. The reason for such behavior can be many like
order-disorder transformations, instantaneous increase in dislocation density or dislocation velocity, sudden
increase in the specimen temperature; but in our case it is the twinning that causes such behavior.
The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. Also,
the graph of G(r) vs distance is plotted. These plots are for compression test.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 13
 (a) Temperature effect (b) Strain rate effect

(c) G(r) vs distance plot

Figure 15: Effects of temperature and strain rates along with the G(r) vs distance graphs of the compression
test are plotted for the 5 element alloy FeCoCrCuNi

If we see the g(r) plot we can see that at the beginning we have a perfect crystal structure and at 34 ps
we don’t see sharp spikes in g(r) plot. Again the difference between pure crystalline and presence of some
amorphous region can be detected.
]newline As we can see from the figure 15(a), that for compression tests at different temperatures, we see
similar changes like we saw for tensile tests, i.e at 1200K plastic deformation starts at much lower strain and
young’s modulus also decreases as compared to deformation at 300K.

Again we can see from the figure 15(b), that for compression tests at different strain rates, we see similar
changes like we saw for tensile tests, i.e no change in value of young’s modulus when strain rate is increased
and at lower strain rate the strain achieved was much lower. One interesting thing we saw for 0.01*1012 s−1
was that we noticed a sudden increase in stress for a small time after strain of 0.3. To know what actually
was causing that raise in stress, we visualized the file in OVITO but couldn’t see anything special.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 14
5.2 Four element alloy-FeCoCrNi
5.2.1 Tensile Test
The stress vs strain graph of tensile test at 300K and strain rate 0.006*1012 s−1 is plotted below.

Figure 16: Stress vs Strain graph of FeCoCrNi in tensile test

The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. These
plots are for tensile test.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 15
 (a) Temperature effect (b) Strain rate effect

Figure 17: Effects of temperature and strain rates graphs of the tensile test are plotted for the 4 element
alloy FeCoCrNi

5.2.2 Compression Test

The stress vs strain graph of compression test at 300K and strain rate -0.006*1012 s−1 is plotted below.

Figure 18: Stress vs Strain graph of FeCoCrNi in compression test

Let’s compare the stress-strain curves of compression and tensile tests of three element alloy(FeCoNi) with
the response of five element alloy. For the three component alloy we do not see twinning during compression

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 16
test, which is seen for five element HEA. The maximum stress during tensile deformation decreases slightly
for three element alloy compared to original HEA. The strain at which the plastic flow starts for both tests
is reduced for FeCoNi alloy. We see the serrated plastic flow for FeCoNi during tensile deformation which
was not seen during tensile deformation of FeCoCrCuNi
The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. These
plots are for compression test.

(a) Temperature effect (b) Strain rate effect

Figure 19: Effects of temperature and strain rates graphs of the compression test are plotted for the 4
element alloy FeCoCrNi

5.2.3 Inference
Let’s compare the stress-strain curves of compression and tensile tests of three element alloy(FeCoCrNi) with
the response of five element alloy.
1. For the four element alloy we don’t see much difference for the compression test as compared to the
original HEA.
2. Again the maximum strength during tensile deformation is less compared to the maximum stress for
the original one.
3. Also the strain at which the plastic flow starts is less than what was for initial HEA.
We have mentioned the graphs of effect of temperature and strain rate effects on strain stress response for
FeCoCrNi. This is to show that the results we got for the five element alloy weren’t any luck or glitch, but
we can predict the materials property relations using computational techniques that too with a good level
of accuracy.

5.3 Three element alloy-FeCoNi

5.3.1 Tensile Test
The stress vs strain graph of tensile test at 300K and strain rate 0.006*1012 s−1 is plotted below.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 17
 Figure 20: Stress vs Strain graph of FeCoNi in tensile test

The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. These
plots are for tensile test.

(a) Temperature effect (b) Strain rate effect

Figure 21: Effects of temperature and strain rates graphs of the tensile test are plotted for the 3 element
alloy FeCoNi

5.3.2 Compression Test

The stress vs strain graph of compression test at 300K and strain rate -0.006*1012 s−1 is plotted below.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 18
 Figure 22: Stress vs Strain graph of FeCoNi in compression test

The effect of temperature and strain rates on stress vs strain graph can be seen in the below graphs. These
plots are for compression test.

(a) Temperature effect (b) Strain rate effect

Figure 23: Effects of temperature and strain rates graphs of the compression test are plotted for the 3
element alloy FeCoNi

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 19
5.3.3 Inference
Let’s compare the stress-strain curves of compression and tensile tests of three element alloy(FeCoNi) with
the response of five element alloy.
1. For the three component alloy we do not see twinning during compression test, which is seen for five
element HEA.
2. The maximum stress during tensile deformation decreases slightly for three element alloy compared to
original HEA.
3. The strain at which the plastic flow starts for both tests is reduced for FeCoNi alloy.
4. We see the serrated plastic flow for FeCoNi during tensile deformation which was not seen during
tensile deformation of FeCoCrCuNi.
Again we have plotted the temperature and strain rate effect graphs for FeCoNi just to project again that
simulation result align with the theory.

6 Simulation GIFs
All the GIFs are added here. Here the format of file is animation (number of elements in alloy) (test type).

7 Conclusion and future work

High entropy alloys(HEAs) are the current centre of focus in materials science and engineering because they
have potentially desirable properties. Research suggests that HEAs have considerably better strength-to-weight
ratios, with a higher degree of fracture resistance, tensile strength, as well as corrosion and oxidation
resistance than conventional alloys. If using computational techniques we could design the alloy and get
an idea of the behaviour of some of the materials properties, then that could be very helpful as it can
increase the accuracy and decrease the experimental costs. Varying alloying behaviour and predicting the
dependence of some mechanical properties on definite elements is an added benefit.
If we talk about our study, we were able to notice the change one element or two element reduction can
bring on young’s modulus, deformation mechanism etc. Most importantly we proved the strength of MD
simulation technique in correctly predicting some materials property relations like relation of young’s modulus
with temperature and strain rate.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 20
8 References
1. Li, Z., Gao, Y., Zhan, S., Fang, H., & Zhang, Z. (2020). Molecular dynamics study on temperature
and strain rate dependences of mechanical properties of single crystal Al under uniaxial loading. AIP
Advances, 10(7), 075321. https://doi.org/10.1063/1.5086903
2. Lin Yuan; Debin Shan; Bin Guo (2007). Molecular dynamics simulation of tensile deformation of
nano-single crystal aluminum. , 184(1-3), 1–5.
3. Chung-Jin Tong, et al., Microstructure characterization of AlxCoCrCuFeNi high-entropy alloy system
with multiprincipal elements, Metall. Mater. Trans. A 36 (2005) 881.
4. W.H. Liu, J.Y. He, H.L. Huang, H. Wang, Z.P. Lu, C.T. Liu, Effects of Nb additions on the microstructure
and mechanical property of CoCrFeNi high-entropy alloys, Intermetallics 60 (2015) 1-8.
5. Z. Wu, H. Bei, G.M. Pharr, E.P. George, Temperature dependence of the mechanical properties of
equiatomic solid solution alloys with face-centered cubic crystal structures, Acta Mater. 81 (2014) 428-
441.
6. T.T. Zuo, R.B. Li, X.J. Ren, Y. Zhang, Effects of Al and Si addition on the structure and properties
of CoFeNi equal atomic ratio alloy, J. Magn. Magn. Mater. 371 (2014) 60-68.

MSE-402 Study the effect of alloying on mechanical properties of a High Entropy Alloy 21