SOP TRANSACTIONS ON NANO-TECHNOLOGY

Volume 1, Number 1, MAY 2014

SOP TRANSACTIONS ON NANO-TECHNOLOGY

Molecular Dynamic Simulations of ultrathin

Nickel nanowires at various temperatures
M.M. Aish1,2 *, M.D. Starostenkov2
1 Physics
department, Faculty of science, Menoufia university, Egypt
2 I.I.
Polzunov Altai State Technical University, Barnaul, Russia
*Corresponding author: mohamedeash2@yahoo.com

Abstract:
The mechanical properties of ultrathin Nickel nanowires have been studied at different tem-
peratures using molecular dynamics simulations. Molecular Dynamics (MD) simulations have
been carried out on pure ultrathin Nickel (Ni) crystal with face-centered cubic (FCC) lattice upon
application of uniaxial tension at nanolevel with a speed of 20 m/s. The deformation corresponds
to the direction <001>. To the calculated block of crystal - free boundary conditions are applied
in the directions <100>, <010>. Morse potential was employed to carry out three dimensional
molecular dynamics simulations. MD simulation used to investigate the effect of temperature
of ultrathin Ni nanowire on the nature of deformation and fracture. Temperature effect on the
extension property of metal nanowire is discussed in detail. The mechanical strengths and
the mechanical strain of the nanowires decrease linearly with the increasing temperature. The
feature of deformation energy can be divided into four regions: quasi-elastic, plastic, flow and
failure. Experiments have shown that when the temperature increases the first stage of defor-
mation was narrowed, and the second stage was widened. The results showed that breaking
position depended on temperature. The simulation results at nanoscale play an important role
on the mechanical behaviors of nanostructures.
Keywords:
Ultrathin Nickel; Molecular Dynamics Simulations; Nanowire; Deformation and Fracture

1. COMPUTER SIMULATION MODEL

The object of investigation is taken alloy Ni. Alloy structure is presented in the form of a face-centered
cubic cell. In this paper for calculating the dynamics of the atomic structure of the molecular dynamics
method using paired Morse potential function [1].
Morse pair potential is written as:

ϕKL (r) = DKL βKL e−αKL r [βKL e−αKL r − 2] (1)

Where αKL , βKL , DKL - parameters defining the interaction of pairs of atoms of type K and L;r - the
distance between the atoms.
The potential energy of a system of N atoms is represented

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 Molecular Dynamic Simulations of ultrathin Nickel nanowires at various temperatures

1 N N
E= ∑ ∑ ϕKL (|ri − r j |)
2 i=1;i6
(2)
= j j=1

Where ri - radius vectors of i-th atom.

When considering a closed system, the force acting on the i-th atom, will be:

N N
ϕKL (|ri − r j |)
Fi = − ∑ ∑ (3)
i=1;i6= j j=1 d(ri − r j )

Mathematical model of the molecular dynamics method [2] describes a system of ordinary differential
equations of motion of Newton. The equation of motion in the classical form is represented by:

dvi dri
mi = Fi = vi i = 1, 2, ..., N (4)
dt dt
Where mi and vi - mass and velocity of i-th atom - time.
To solve the system of ordinary differential equations by numerical Euler method with half-step.
Temperature of the atoms in a perfect crystal, calculated using the formula:

2k 1 N
T= = mi v2i (5)
3Nkb 3Nkb ∑
I

Where kb , Boltzmann constant and K, is the total Kinetic energy.

Computer simulation using Morse potential is employed to carry out three dimensional molecular
dynamics simulations of the mechanical properties of Nickel nanowire. We studied the extension
properties of Nickel nanowires at different temperatures from 0 K to 1500 K, which is adjusted every
10-13 seconds. The estimated size of the crystal unit was for various experiments of 63 atoms (5 atoms
along the edges and 5 atoms in height), 500 atoms (10 atoms along the edges and 10 atoms in height) and
1728 atoms (6 atoms along the edges and 96 atoms in height).
The dependence of mechanical properties on simulation temperature has also been studied [3–5]. The
yield strength decreases with increasing temperature. Low yield strength at high temperature is because
of the fact that the thermal fluctuations overcoming the energy barrier for dislocation nucleation.
In the study the following parameters were monitored: the stored strain energy, the diffusion coefficients
of the components in the directions, the overall diffusion coefficient, the kinetic and potential energy of
the crystal.

2. TENSILE DEFORMATION AT DIFFERENT TEMPERATURES

The mechanical property at different temperatures With MD simulations, the uniaxial tension of the
nickel nanowires are studied at different temperatures from 0 to 1500 K. Figure 3 gives the stressstrain
relationships of the 6×6×96 nanowires subjected to uniaxial tension at temperatures 300 K.
The strain was defined as:
l − l0
ε= (6)
l0
Where l was the stretching length and l0 was the length just after relaxation.
The stress in the tensile direction was calculated as:

1 N
σ= Fi ri (7)
NVi ∑
i
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 SOP TRANSACTIONS ON NANO-TECHNOLOGY

Figure 1. Necking and break-up of 10×10×10 nanowire Nickel under extension loading at different temperatures
from 0 to 1500 K.

Table 1. The typical MD results of uniaxial tensile loading with 5x5x5 ultra-thin Nickel nanowire at different tem-
perature including the time required to attain atomic break, the number of atoms, initial length, breaking
length, yielding time, yielding stress and yielding strain and the calculated final breaking position.
breakdown Yielding point
T l0
t,Ps lb,nm position σ (Gpa) t,ps lz1.nm
10 2.3 50 5.6 2.7 30 9 2.4
300 2.3 66 6.2 3.2 28 9 2.4
500 2.3 62 5.9 3 25 9 2.4
800 2.3 55 5.7 2.8 24 9 2.4
1000 2.3 60 5.8 2.9 23 9 2.4
1500 2.3 42 5.5 2.6 19 9 2.4

Where Vi refers to volume of atom i.

With the increasing initial strain, stress increases linearly at different temperatures. This process
corresponds to the elastic deformation of the nanowire. With the increasing strain, stress decrease as
shown in the stressstrain response of the nanowire, indicating the beginning of the plastic deformation of
the nanowire. the stressstrain curves are smooth at low temperatures, whereas, some minipeaks exhibit at
high temperatures. The results demonstrate that the tensile strength decreases at higher temperatures.

(a) (b)

Figure 2. The dependence of the stored energy of deformation of the experiment at 300K for nickel-10×10×10 (a),
the relation of stress with time at temperatures 300K for nickel-10×510×10 (b).

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 Molecular Dynamic Simulations of ultrathin Nickel nanowires at various temperatures

Figure 3. The stressstrain relationships of the 6×6×96 nanowires subjected to uniaxial tension at temperatures 300
K.

Figure 4. The curves of strain with temperatures.

As shown in Figure 4 , the first yield strain (ε) decreases when the temperature increases. From 0
to 1700 K, an abrupt decrease is identified and the first yield strains are 1.46 (100 K) and 0.052 (1700
K) with Ni alloy 6×6×96. The bigger strain at low temperature indicates that the nanowire maintains
its elastic deformation for long time.Whereas, the smaller strain at high temperature illustrates that the
plastic deformation begins quickly. Deformation of the nanowire is in a fast stage of the atomic damage
process at high temperature. It is observed that the first yield stress decreases as the temperature increases
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 SOP TRANSACTIONS ON NANO-TECHNOLOGY

Figure 5. The curves of stress with temperatures.

Figure 6. The curves of elongation Lz1 with temperatures.

(Figure 5 ). When the plastic deformation of the nanowire begins, the drop of the first yield stress also
decreases. In this work, MD simulations are performed for ultrathin Ni nanowire subject to uniaxial
tensile strain loading. Figure 5 shows the simulated ultimate strength of ultrathin Ni nanowires as a
function of temperatures. As expected, the nanowire strength decreases with increase of temperature
for all the given nanowires. It is believed that the temperature softening results from the weaker bonds
between Ni atoms caused by the increasing temperature. Figure 5 shows decreases in strength with
increasing nanowire length at different temperatures. In order to clearly study these characters, in Figure
6 , we show the average statistical results of the elongation Lz1 at different temperatures. The average
result is from 300 samples at each temperature, and temperatures from 0 to 1500 K. Deformation of the
nanowire are in a fast stage of the atomic damage process at high temperature.

3. BREAKING POSITION

The results showed that the breaking position depended on the temperature Figure 7 . The most
probable breaking position was located at the center of the nanowires as in Table 1 . Figure 7 presents
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 Molecular Dynamic Simulations of ultrathin Nickel nanowires at various temperatures

Figure 7. The calculated breaking position for Ni nanowires as a function of temperatures.

Figure 8. The calculated breaking time for ultrathin Ni nanowires as a function of temperatures.

the calculated breaking position for ultrathin Ni nanowires as a function of temperatures.

4. BREAKING TIME

The results showed that the breaking time depended on the temperature Figure 8 . The most probable
breaking time was located at the center of the nanowires as in Table 1 . Figure 8 presents the calculated
breaking time for ultrathin Ni nanowires as a function of temperatures.

5. CONCLUSION

Molecular dynamics simulations have been carried out to investigate the mechanical behaviors of
ultrathin Ni nanowires. The effect of temperature was successfully studied; the elastic modulus and the
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 SOP TRANSACTIONS ON NANO-TECHNOLOGY

yield stress were linearly decreased. The stressstrain relation of nanowire is obtained. The temperature
effect on the extension properties is discussed in detail. Temperature exhibited a great effect on the
mechanical properties of nanowires. Study on the mechanical properties of metal nanowires can give us
more fundamental understanding of nanoscale machines from atomistic motions. The deformations of
the nanowires were observed at low, middle, and high temperatures, respectively. At high temperature,
stretched nanowires twist and exhibit more complicated stressstrain phenomena and finally form a cluster
of three atoms in cross-section before it breaks. The simulation results would be helpful to avoid the
materials failure by predicting the breaking position. This study of mechanical properties of metal
nanowires will be helpful to the design, manufacture and manipulation of nano-devices.

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