Strain rate and temperature effects on tensile

properties of monocrystaline Cu6Sn5 by molecule

dynamic simulation
Jian Zhang Wei Huang* Kai-Lin Pan
1School 1School 1School
of Mechanical and Electrical of Mechanical and Electrical of Mechanical and Electrical
Engineering, Guilin University of Engineering, Guilin University of Engineering, Guilin University of
Electronic Technology Electronic Technology Electronic Technology
2Engineering Research Center of 2Engineering Research Center of 2Engineering Research Center of

Electronic Information Materials and
Devices，Ministry of Education, Guilin
University of Electronic Technology
Guilin, China
544582139 @qq.com
2021 22nd International Conference on Electronic Packaging Technology (ICEPT) | 978-1-6654-1391-6/21/$31.00 ©2021 IEEE | DOI: 10.1109/ICEPT52650.2021.9568058
Electronic Information Materials and
Devices，Ministry of Education, Guilin
University of Electronic Technology
Guilin, China
huang0773 @guet.edu.cn
Electronic Information Materials and
Devices，Ministry of Education, Guilin
University of Electronic Technology
Guilin, China
pankl@guet.edu.cn

damage of IMC often occurs in the Cu6Sn5 layer. The

Abstract—In the soldering of electronic products with Cu
as the substrate, intermetallic compounds (IMCs) which main
component is Cu6Sn5 is usually generated. Solder joint
cracking in electronic products usually occurs in the IMC layer
or between IMC and solder, so the mechanical properties of
IMC will affect the mechanical properties of the whole solder
joint. In this paper, a 5×5×5 supercell was built, and the
molecular dynamics (MD) simulations were performed using a
Large-scale Atomic/Molecular Massively Parallel Simulator
(LAMMPS) with the MEAM potential function. The tensile
properties of single crystal Cu6Sn5 have been studied. Tensile
direction in this paper is along X axis. The stress-strain curves
at different strain rates and different temperatures are analyzed.
The influencing factors considered in this paper are
temperature and strain rate. According to the results of
simulation analysis, it is found that the stress-strain curves at
higher strain rate is always above the curve at lower strain rate
before the IMC cracked. For the same strain rate, the higher the
temperature, the lower the yield strength of Cu6Sn5.The
elongation before the stress - strain curve declining with larger
strain rate is bigger than that with smaller one. UTS of the
Cu6Sn5 increase as increment of the strain rate. Elongation
corresponding to UTS also appears the same changing trend, a
larger stains rate corresponds to lager elongation of the UTS.
Keywords—IMC, Cu6Sn5, Molecular dynamic simulation,
Mechanical properties
I. INTRODUCTION
There are many ways to realize the physical and
electrical connection of electronic components, of which
reflow soldering technology is the most widely used. During
the soldering process, the intermetallic compounds (IMC) are
formed. The mechanical properties of the IMC layer is a
prerequisite for good solder joint interconnection. The
formation of IMC has an important influence on the micro
and macro mechanical behavior of solder joints. It is an
important method to study the failure of microelectronic
solder joints by studying the damage form of the IMC layer.
In the research on the reliability of electronic products, it is
found that the failure of solder joints mostly occurs at the
interface of the IMC layer or the solder and the IMC layer.
IMC is the weakest part of the solder joint structure.
Therefore, The mechanical properties of IMC will largely
determine the length of the solder joint life. The composition
of IMC contains Cu6Sn5 and Cu3Sn. But the growth rate of
Cu6Sn5 is faster, so the main component in IMC is Cu6Sn5
[1]. In addition, the performance of Cu6Sn5 is weak, and the
performance of Cu6Sn5 is an important feature for evaluating
the crack growth and fracture resistance of solder joints [2].
Due to its many outstanding advantages, molecular
dynamics methods have a wide range of applications in
studying the structural evolution of matter on the atomic scale.
For the calculation of macro properties, it has high accuracy
and effectiveness. According to reports, researchers in China
have studied the elastic modulus and the strain rate of Cu3Sn
through molecular dynamics. They compared the simulation
results with the results measured using nanoindentation
technology, and the data are in good agreement. Davoodi et
al [3]. used molecular dynamics methods to study the
mechanical properties of Ag3Sn.
Therefore, this paper uses the method of molecular
dynamics simulation. Specifically, the large-scale
atomic/molecular massively parallel simulator (LAMMPS)
was used to study the mechanical properties of single crystal
Cu6Sn5 at different strain rates and different temperatures
based on the MEAM potential. We discuss and analyze the
obtained stress-strain curve.
II. THEORY AND SIMULATION PROCESS
A. Cu6Sn5 Crystal Structure
As we all know, Cu6Sn5 has two different structures:
single crystal and polycrystalline. Generally speaking, the
microstructure of polycrystalline Cu6Sn5 is scallop-shaped
and the single crystal Cu6Sn5 has a ridge shape. In this
study, we constructed the crystal structure of single crystal
Cu6Sn5 by LAMMPS. The unit cell contains 44 atoms,
with 24 Cu atoms and 20 Sn atoms[4]. As shown in Figure
1, the blue ball represents the Cu atom, and the brown ball
represents the Sn atom.
In order to study its tensile properties, in this paper, as
shown in Figure 2, a 5×5×5 supercell is established. We
studied the effect of different strain rates and different
temperatures on its tensile properties.

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 equation can be expressed as [6].
 1 
Etot =   F ( i ) +   (rij )  (1)
i  2 jr 

i  i 
F ( i ) = AEc ln   (2)
i 0  i 0 
where in equation (1), F is the embedding energy, which is a
function of the atomic electron density i , rij the distance
between atoms i and j, ij the interaction potential between
Fig.1. η’ phase Cu6Sn5. atoms i and j. In equation (2), A is an adjustable parameter;
Ec the cohesive energy, i 0 the density scaling parameter.
The atomic electron density i is composed of i(0) , i(1) ,
i(2) and i(3) , where

i(0) =   aj (0) (rij ) (3)

j i

2
 
(  ) =   
i
(1) 2 a (1)
j (rij ) ij  (4)
  j i 
Fig.2. A 5×5×5 supercell.
2 2
  1 
B. MEAM Potential ( ) i
(2) 2
=    aj (2) (rij ) ij ij  −    aj (2) (rij )  (5)
The MEAM potential is obtained after optimizing the  ,  j i  3  j i 
EAM [5]. This potential function is currently one of the most
2
accurate theories describing the interaction between metal     
atoms. Compared with EAM, the effect of angular forces are ( ) i
(3) 2
=     j (rij ) ij ij ij 
a (3)
(6)
added to the modified MEAM potential. Therefore, MEAM  ,  ,  j  i 
is the most commonly used potential function in LAMMPS.
The total energy of the system is accumulated by the direct What we listed in Table Ⅰ are the specific MEAM
contributions of all atoms. The MEAM can be used to potential parameters of the Cu atom, Sn atom, and Cu6Sn5
simulate the mechanical properties of alloy systems atom used in this study.
composed of different metal atoms. Its mathematical
TABLE I. THE MEAM POTENTIAL PARAMETERS USED FOR Cu6Sn5.

Element Ec(eV) A r0(Å) α β(0) β(1) β(2) β(3) t(1) t(2) t(3) 0
Cu 3.4 1.07 2.657 5.11 3.634 2.2 6.0 2.2 3.14 2.49 2.95 1.0
Sn 3.84 1.0 3.176 6.20 6.20 6.0 6.0 6.0 12.5 8.0 -0.383 1.0
Cu6Sn5 4.03 2.907 5.38

to 0 bar. Because the single crystal Cu6Sn5 has isotropic

C. NVE/NVT/NPT Ensembles
The supercell needs to relax in NVE, NVT and NPT
ensembles, ensuring the total energy , temperature and
pressure of the system to reach the set target. The relaxation
results are shown in Figure 3. Total energy of the system is
stale, temperature is about 300K, and pressure is appropriate
physical properties, that is, the results obtained from different
tensile directions are consistent, so for convenience, the X
axis is selected as the tensile direction in this study. Strain
rates in this paper are 0.001, 0.01, 0.1 and 1 ps-1, and they can
also be marked as 0.1%, 1%, 10% and 100% ps-1. The
temperature is 200K, 300K and 400K respectively.

Fig.3. Relaxation results of the system.

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III. RESULTS AND DISCUSSIONS
The stress-strain curves under different tensile rates were
plotted together, as shown in figure 4. It is found that the
stress-strain curves at higher strain rate is always above the
curve at lower strain rate before the IMC cracked. Before the
applied strain reaches the necking point, the slopes of the
curves corresponding to different strain rates are not much
different, that is, the elastic stiffness of the material has a
small correlation with the strain rate. When the material
reaches the necking point, the strain is increased. Then the
stress will converge to a constant below the necking point.
When the strain rate is 0.1%, the magnitude of the decrease
in the stress value is relatively gentle. Other strain rates are
less than 0.1%, and the stress value drops relatively quickly.
We can clearly find from Figure 4(a)-(c) that when the stress
value converges to a constant, there will be up and down
fluctuations. The reason for the above phenomenon is that
due to the force loading speed is very fast, and part of the
energy is stored. As the single crystal Cu6Sn5 material
undergoes necking, the previously stored energy will be
released, which will eventually cause stress fluctuations. The
smaller the strain rate, the more significant the fluctuation of
the stress value. The elongation before the stress-strain curve
declining with larger strain rate is bigger than that with
smaller one. When the temperature is 200K, the maximum
stress values corresponding to different strain rates of 0.1%,
1%, 10% and 100% are 9.81 GPa, 10.30 GPa, 11.62 GPa and
13.99 GPa respectively.

Fig.4. Stress-strain curves for (a)200K, (b)300K and (c)400K at different strain rates.

In this paper, the tensile properties of Cu6Sn5 at three
different temperatures are simulated, which are 200K, 300K,
and 400K. The recorded data is plotted as a stress-strain curve,
as shown in the figure 5. It is obvious that with the
temperature increase, the maximum stress value decreases.
There are two reasons to explain the above phenomenon. On
the one hand, at a higher temperature, single crystal Cu6Sn5
is more prone to plastic deformation, which leads to an
increase in the elongation of the material and a decrease in
the yield strength. On the other hand, a higher temperature
will increase the internal energy of the Cu6Sn5 atom, which
will make the material more prone to dislocations and reduce
the corresponding stress value. However, different
temperatures have little effect on the downward trend of the
stress value. It can be seen from Figure 5(a)-(b) that when the
strain rate is low, the downward trends of the stress-strain
curves corresponding to different temperatures are almost
coincident. When the tensile rate is 0.001ps-1, the ultimate
strengths corresponding to the temperatures of 200K, 300K
and 400K are 9.81 GPa, 9.06 GPa and 8.25 GPa, respectively.

Fig.5. Stress-strain curves for (a)0.001, (b)0.01, (c)0.1 and (d)1 ps-1 at different temperature.

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 The peak point in the stress-strain curve was taken as
the ultimate tensile strength (UTS), and the elongations at the
UTS were also recorded. The UTSs and corresponding
elongations were shown in Figure 6 and 7 respectively. As
shown in Figure 7, when the temperature is 200K, the strain
rates of 0.001, 0.01, 0.1 and 1 ps-1correspond to elongations
of 0.089, 0.098, 0.124 and 0.169, respectively. It is clear to
find that UTS of the Cu6Sn5 increase as increment of the
strain rate. As the strain rate is increased, the elastic stiffness
will increase. Elongation corresponding to UTS also appears
the same changing trend, a larger stains rate corresponds to
lager elongation of the Cu6Sn5.

Fig.6. UTSs at a temperature of 200K and different strain rates. Fig.7. Elongations of the UTS at different strain rates.

2008.
IV. CONCLUSIONS [4] W. Huang, K.L. Pan, J. Zhang, and Y.B.Gong. "Effect of In-Doping
on Mechanical Properties of Cu6Sn5-Based Intermetallic Compounds:
In this study, the MEAM-based lammps method was used A First-Principles Study." Journal of Electronic Materials, Vol.50, pp.
to extensively explore the tensile properties of single crystal 4164-4171, 2021
Cu6Sn5 at different temperatures and strain rates. By [5] S.M. Foiles, "Application of the embedded-atom method to liquid
transition metals." Physical Review B, Vol. 32, pp. 3409, 1985.
establishing a 5×5×5 super cell and tensile along the X axis. [6] M.I. Baskes, "Modified embedded-atom potentials for cubic materials
We record the stress and strain values during the whole and impurities." Physical review B, Vol. 46, pp. 2727, 1992.
process, and finally draw the stress-strain curve. It is clear
that tensile properties of monocrystalline Cu6Sn5 can be
influenced by temperatures and strain rates.
1) The larger the strain rate, the higher the corresponding
stress-strain curve. Therefore, the UTS at a higher strain rate
is larger than that at the lower strain rate, and the elongation
at the corresponding UTS is also longer. In addition, when
the strain rate is large, the stress value of single crystal
Cu6Sn5 tends to drop relatively smoothly after necking.
2) The tensile properties of single crystal Cu6Sn5 will also
be affected by temperature. When the temperature is higher,
the UTS will decrease. But its elastic stiffness is hardly
affected by temperature.
3) Under the same strain rate, load the model with different
temperatures. When the temperature is higher, the single
crystal Cu6Sn5 is more prone to elastic deformation and
dislocation, thereby reducing its yield strength.
ACKNOWLEDGMENTS
This research was completed with the support of the
School of Mechanical and Electrical Engineering, Guilin
University of Electronic Technology. The author is very
grateful to the above-mentioned institutions for their support
of venue and computing resources.
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[2] L.N. Van, C.S. Chung, and H.K. Kim, "Comparison of the fracture
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[3] J. Davoodi, M.T. Fallahi, and H. Rafii-Tabar, "Nano-scale modelling
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