Abstract. The structure and mechanical properties of CuNi alloy have been investigated by
means of molecular dynamic (MD) simulation. The interactions between atoms of the system
were calculated by Sutton-Chen type of embedded atom method. The results show that when
the sample was cooled down from 2000K to 300K at the cooling rate of 0.01 K/ps, both Ni
and Cu atoms are crystallized into face centered cubic (fcc) and the hexagonal close
packed (hcp) phases. The transformation to crystalline phase is analyzed through the
Common Neighbor Analysis (CNA) methods. Furthermore, we focus on the pressure
dependence of mechanical properties of CuNi alloy.
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82
HNUE JOURNAL OF SCIENCE DOI: 10.18173/2354-1059.2018-0074
Natural Sciences 2018, Volume 63, Issue 11, pp. 82-86
This paper is available online at
MOLECULAR DYNAMICS STUDY OF PRESSURE EFFECT ON STRUCTURE
AND MECHANICAL PROPERTIES OF CuNi ALLOY
Nguyen Thi Thao
1
and Le Van Vinh
2
1
Department of Theoretical Physics, Hanoi National University of Education
2
Department of Computational Physics, Hanoi University of Science and Technology
Abstract. The structure and mechanical properties of CuNi alloy have been investigated by
means of molecular dynamic (MD) simulation. The interactions between atoms of the system
were calculated by Sutton-Chen type of embedded atom method. The results show that when
the sample was cooled down from 2000K to 300K at the cooling rate of 0.01 K/ps, both Ni
and Cu atoms are crystallized into face centered cubic (fcc) and the hexagonal close
packed (hcp) phases. The transformation to crystalline phase is analyzed through the
Common Neighbor Analysis (CNA) methods. Furthermore, we focus on the pressure
dependence of mechanical properties of CuNi alloy.
Keywords: Structure, molecular dynamics, CuNi alloy, CNA method, mechanical properties.
1. Introduction
CuNi alloys have gained a variety of interesting applications because of their specific
characteristics. Compared to pure Cu, CuNi alloys are better in terms of electrical resistance,
durability, hardness, thermal properties and corrosion resistance [1-3]. Their properties depend
heavily on manufacturing techniques such as casting, welding, or 3D printing. During the cooling
process, different types of CuNi alloys can be obtained depending on the cooling rate. A detailed
understanding of the microstructure of CuNi alloys can provide information on the properties of
the material. Many studies have shown the process of glass phase transition, the crystallization of
CuNi amorphous alloys during heat treatment, liquid CuNi alloys during cooling and the
dependence on the pressure of the processes [4-7]. In the work of molecular dynamics simulations
of pressure-induced structural and mechanical property changes in amorphous Al 2O3 [8].
The result show that the Young's modulus increases with increasing pressure due to the increasing
fraction of high coordination number and decrease of the volume of each AlOx type. However,
there is no work to clarify the structure of CuNi alloys with different atomic concentrations at
different temperatures and pressures as well as the effect of microstructure on the mechanical
properties of this material. Therefore, the research focuses on the mechanical properties of CuNi
alloy. Experimental research has been difficult and unlimited in changing the conditions of the
sample, such as atomic concentration, temperature, pressure, etc. This limitation is overcome by
the use of simulation, the method has been successful in studying disorder systems.
Received November 7, 2018. Revised November 22, 2018. Accepted November 29, 2018.
Contact Nguyen Thi Thao, e-mail address: ntthao.hnue@gmail.com
Molecular dynamics study of pressure effect on structure and mechanical properties of CuNi alloy
83
2. Content
2.1. Computational procedures
A molecular dynamics (MD) simulation was conducted to study CuNi alloys. The Sutton-
Chen type of embedded atom method was used to describe the inter-atomic potential between
atoms [5]. This version of EAM was widely used for investigating the metallic systems and their
alloys. EMA based potentials have also been used in the investigations of liquid and amorphous
phases [9]. The MD simulation is performed for sample of CuNi containing 4000 particles under
periodic boundary conditions. Samples of CuNi alloy are heated from 300 K to 2000 K. These
samples then were cooled to 300 K with a cooling rate of 0.01 K/ps to study their crystallization.
By this way, five CuNi alloy samples which contain 3200 Cu and 800 B atoms have been
constructed at five different pressure from 0GPa to 45GPa. The transformation to crystalline
phase is analyzed through the Common Neighbor Analysis (CNA) methods [10].
2.2. Results and discussion
2 4 6 8
0
2
4
6
8
10
12
14
16
r(Å)
P=0GPa
P=10GPa
P=20GPa
P=30GPa
P=45GPa
g
(r
)
2 4 6 8
0
2
4
6
8
10
12
14
16
18 P=0GPa
P=10GPa
P=20GPa
P=30GPa
P=45GPa
G
C
u
-N
i(
r)
r(Å)
a) b)
2 4 6 8
0
2
4
6
8
10
12
14
16
18
P=0GPa
P=10GPa
P=20GPa
P=30GPa
P=45GPa
G
C
u
-C
u
(r
)
r(Å)
2 4 6 8
0
5
10
15
20
25
30
G
N
i-
N
i(
r)
r(Å)
P=0GPa
P=10GPa
P=20GPa
P=30GPa
P=45GPa
c) d)
Figure 1. The RDF of CuNi samples at 300K:a) The total radial distribution function G(r)
of CuNi samples; b) The pair RDF GCu-Ni(r) for Cu-Ni pair ; c) The pair RDF GCu-Cu(r)
for Cu-Cu pair; d) The pair RDF GNi-Ni(r) for Ni-Ni pair
Nguyen Thi Thao and Le Van Vinh
84
Figure 1 displays the total RDFs for G(r) and pair RDFs of CuNi samples at 300K. For the
total RDFs G(r) exhibiting the short-order structure of amorphours phase at 0GPa and 10 GPa
(see Figure 1a). We can see that the agreement of the position of the first two peaks, which are
located at 2.57 Ǻ and 4.23 Ǻ. With increasing pressure, the total RDFs of CuNi samples shows
crystalline structure (faced centered cubic - fcc or hexagonal closed packed - hcp). For the GCu-Ni(r)
exhibiting the Cu-Ni bond distance (see Figure 1b), the position of the first peak is unchanged
with increasing pressure, the height of the first peak increases with increasing pressure. When
pressure is larger than 20GPa, RDFs of these samples also shows crystalline structure. This
phenomenon is similar to GCu-Cu(r) (see Figure 1c). For the GNi-Ni(r) exhibiting the Ni-Ni bond
distance (see Figure 1d), the shape is almost unchanged except the height and position of the first
peak with increasing pressure. It shows crystalline structure.
For a detailed explanation of the structure of these samples, we used a common neighbor
analysis (CNA) method. With the CNA method, we found samples containing both faced centered
cubic (fcc) or hexagonal closed packed (hcp) structures at 300K.
The pressure dependence of the number of Cu-Ni alloy samples are listed in Table 1. When
the pressure increasing, the total number of crystal atoms increases from 2298 atoms to 3882
atoms. At pressure of 45 GPa, the crystallizatiton of Cu-Ni alloy sample is almost complete with
97% number of crystal atoms.
Table 1. Pressure dependence of the number of crystal atoms of CuNi alloy
P(GPa) Number of Ni
crystal atoms
Number of Cu crystal
atoms
Total number of
Crystal atoms
0 555 1743 2298
10 680 1551 2231
20 757 2571 3328
30 767 2860 3627
45 785 3097 3882
Figure 2. The snapshot atoms of CuNi samples under compression
Molecular dynamics study of pressure effect on structure and mechanical properties of CuNi alloy
85
Figure 3. Stress-strain curves for CuNi samples upon compression
The crystallization of CuNi alloy samples can be seen from the snapshot of spatial
arrangement of atoms. As shown in Figure 2, a crystal structure forms inside the samples and
then grows with increasing pressure. As the number of crystal-atoms increases from 2298 atoms
at pressure of 0GPa to 3882 atoms at pressure of 45GPa.
Here we also investigate the mechanical behavior of CuNi alloy samples upon compression.
During deformation of the samples, the stress was calculated as a function of uniaxial strain. The
stress-strain curves in samples at different pressure obtained from the MD simulation are
presented in Figure 3. The elastic modulus is given by the slope of the stress-strain curve in the
linear region. From the stress-strain curves, we intimated the elastic modulus of the samples as
presented in Table 2. The elastic modulus increase with increasing pressure (from 102.94 GPa at
pressure of 0 GPa to 260.05 GPa at pressure of 45 GPa), and this result is good agreement with one
in Ref. [8].
Table 2. Pressure dependence of the elastic modulus of CuNi alloy samples
P(GPa) 0 10 20 30 45
E(GPa) 102.94 108.2138 128.1077 204.6369 260.0567
3. Conclusions
In this paper, crystallization of CuNi alloys has been investigated by means of MD
simulation. The structural transformation to crystalline phase is analyzed through the radial
distribution function (RDF). Further, the detailed explanation of the structure of CuNi alloy
samples is obtained when we use a common neighbor analysis method (CNA). The result shows
both Ni and Cu atoms are crystallized into face centered cubic (fcc) and the hexagonal close
packed (hcp) phases. The structural transformation and mechanical properties of CuNi alloys
depends on pressure. The elastic modulus increase with increasing pressure.
0.0 0.1 0.2
0
5
10
15
20
25
S
tr
re
s
s
(G
P
a
)
Strain
0 GPa
10 GPa
20 GPa
30 GPa
45 GPa
Nguyen Thi Thao and Le Van Vinh
86
REFERENCES
[1] M. Hennes, J. Buchwald and S. G. Mayr, 2012. Structural properties of spherical Cu/Ni
nanoparticles. CrystEngComm 14, 7633.
[2] P. Druska, H.H. Strehblow, 1996. A surface analytical examination of passive layer on CuNi
alloys .1. alkaline. Corros. Sci. 38, 1369.
[3] Y.Z.WangA.M.BeccariaG.Poggi, 1994. The effect of temperature on the corrosion behaviour
of a 70/30 Cu-Ni commercial alloy in seawater. Corrosion Science Volume 36, Issue
8, August, Pages 1277-1288.
[4] F.A. Celik, 2013. Cooling rate dependence of the icosahedral order of amorphous CuNi
alloy: A molecular dynamics simulation, Vacuum 97, 30.
[5] S.Kazanc, 2007. Molecular dynamics study of pressure effect on crystallization behaviour of
amorphous CuNi alloy during isothermal annealing. Physics Letters A, Volume 365, Issues
5-6, 473-477.
[6] Yue Qi, Tahir Cagın, Yoshitaka Kimura, and William A. Goddard, 1999. Cu-Ag and Cu-Ni
Molecular-dynamics simulations of glass formation and crystallization in binary liquid
metals. Phys. Rev. B 59, 3527.
[7] S.Kazanc, 2006. Molecular dynamics simulations of pressure effect on glass formation and
the crystallization in liquid CuNi alloy. Computational Materials Science 38, 405-409.
[8] Giang T. Nguyen, Thao T. Nguyen, Trang T. Nguyen, Vinh V. Le, 2016. Molecular
dynamics simulations of pressure-induced structural and mechanical property changes in
amorphous Al2O3, Journal of Non-Crystalline Solids, 449, pp. 100-106.
[9] J.H.Shim, S.C.Lee, B.J.Lee, J.Y.Suh, Y.W.Cho, 2003. Molecular dynamics simulation of the
crystallization of a liquid gold nanoparticle. J.Cryst.Growth 250, pp.558-564.
[10] Helio Tsuzuki, Paulo S. Branicio Jose P Rino, 2007. Structural characterization of deformed
crystal by analysis of common atomic neighborhood. Computer Physics Communications
177, pp. 518-523.