MCL729 Nanomechanics, 1st Semester 2020-21

PROJECT REPORT
Material : 3C - SiC
Anoushka Gupta, 2018ME10590, me1180590@iitd.ac.in
Vinay Sharma, 2018ME10651, me1180651@iitd.ac.in

Introduction

3C-SiC has a cubic unit cell meaning 0% hexagonality. SiC is a semiconductor compound
consisting of group iv elements Silicon (Si) and Carbide (C). SiC has very high hardness, so
it can be used as a substitute for diamond in diamond-cutting tools and as a ceramic material
in abrasives for grinding. Because of excellent physical, thermal and mechanical properties,
it’s used in tri‐structural isotropic (TRISO) coated fuels, and structural materials for fusion
reactors. SiC is also a promising material for electronics and microelectrical mechanical
systems (MEMS) under harsh, e.g., hot or corrosive, environments, as it can be used to
fabricate both high‐temperature electronics for high-power, high-temperature, and high
frequency applications and high‐chemically resistant microstructures.

Through this study, we aim to know more about the mechanical properties of the concerned
nanomaterial 3C-SiC. With the application of various simulation softwares, we try to find out
various mechanical parameters of this nanomaterial such as the value of its Young Modulus,
Yield Strength, etc. These values would allow us to have better understanding various
properties of the material such as the hardness, toughness and also how it reacts on
application of external forces. Using SiC nanomaterial can optimize with the restricting
dualism of opposite properties: hardness and toughness, which are required along with good
strength. Advantages of SiC can be compounded with other material using nanocoating.
Nanocoatings are made of different surface facets and thus the young’s modulus was
calculated in different orientations.
Methodology and Framework

Material Structure and Modelling

The 3C-SiC cubic crystal structure (zinc-blende structure) has a lattice constant of 4.36 Å
corresponding to the room-temperature using the Tersoff potential. The initialization with
units metal and the boundary conditions were periodic in all three dimensions. To simulate
atoms, the lattice custom, region, create box and create atoms, commands were used with the
corresponding lattice constants, dimensions and basis of 3C-SiC. The orient command was
used to align the (x,y,z) directions along ([110][-1 1 0][001]) and ([101][010][-101]) and
([111][11-2][-110]), as per the right hand orthogonal rule in order to make oriented lattices
and simulate deformation along [110], [101] and [111] directions respectively. The
equilibration was done in NPT ensemble with appropriate thermostat and barostat. The
deformation was done in an NVT ensemble using fix and pull commands for different
directions.

The boundary conditions were periodic in all three dimensions for the following structure:

(SiC Nanostructure Snapshot of 5nm ×5nm ×5nm SiC written in LAMMPS and visualized in VMD)

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MD Method

1)The simulation of structure was initialised using definition of units of the system,
dimensionality (3D), boundary condition as periodic in all dimensions in which necking was
not observed. Thus the simulation of structure was also done in non periodic boundary
conditions and shrink wrapped conditions.

2) Atomistic model with the zinc-blende structure and tersoff potential of SiC. The forces,
energy and temperature were computed.For each time increment (∆ t), every atom changes its
position and interacts with its surrounding neighbor atoms in a manner that can be
determined from the interatomic potential function. The atoms move due to the forces acting
on them according to Newton’s second law of motion: F=ma. The resultant force F can be
obtained from a potential energy, U(r), which is a function of all atomic positions.
2 2
𝐹 = 𝑚𝑎 = 𝑚 𝑑𝑣/𝑑𝑡 = 𝑚𝑑 𝑟/𝑑𝑡 =− ∂𝑈(𝑟)/ ∂𝑟

The time integration algorithm used in this research is called velocity Verlet Algorithm.

We took tersoff potential as it is suitable for silicon carbides.

3) We gave initial linear angular momenta to all the atoms and updated the coordinates,
velocity and simulation cell (Integrating time in fix npt command)

4)Then equilibrated the NPT ensemble generated, for 5000 steps or till the difference in
potential energy and total energy is less than some tolerance. We took 50000 steps as the
fluctuations to reach the average value of total energy according to the lattice constant of SiC
and tersoff potential reaches -6.2 eV. (Shown in graphs below)

Tersoff Potential

Tersoff accounts for the role of bond order, or bond strength, in computing the potential
interactions. For a covalently-bonded structure, the strength (energy) per bond decreases
rapidly with increasing coordination. In other words, the more neighbors an atom has, the

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weaker the bond to each neighbor will be [158]. To incorporate bond order, the interatomic
potential,𝑉𝑖𝑗, is written as a sum of repulsive and attractive pair potentials. The form of the

potential for SiC is given by

𝑉𝑖𝑗 = 𝑓𝑐(𝑟𝑖𝑗)[ φ𝑅(𝑟𝑖𝑗) + 𝑏𝑖𝑗 φ𝐴(𝑟𝑖𝑗)]

𝑁
𝐸 = 1/2 ∑ ∑ 𝑉𝑖𝑗
𝑖=1 𝑖≠𝑗

Here 𝑓𝑐(𝑟) is a cut-off function defined as

φ𝐴and φ𝑅 are two pair potentials modeling attractive and repulsive interactions respectively.

They are given by:

−λ1𝑟
φ𝑅(𝑟𝑖𝑗) = 𝐴 𝑒

λ2𝑟
φ𝐴(𝑟𝑖𝑗) = − 𝐵𝑒

Force field:

∇𝑉𝑖𝑗 = ∇ 𝑓𝑐(𝑟𝑖𝑗 )φ𝑅(𝑟𝑖𝑗) + 𝑏𝑖𝑗φ𝐴(𝑟𝑖𝑗) + + 𝑓𝑐(𝑟𝑖𝑗) ∇φ𝑅(𝑟𝑖𝑗) + 𝑏𝑖𝑗∇φ𝐴(𝑟𝑖𝑗) + φ𝐴(𝑟𝑖𝑗)∇𝑏𝑖𝑗

Boundary Condition Used: Periodic (p) for cubic structure and fixed boundary conditions (s)
in two directions for deformation to observe necking
Ensemble (for equilibration: NPT and nanomechanical tests: NVT)
Pressure 1 bar
Temperature 300K
Thermostats Noose-hover Tdamp: 1

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Barostats Berendson Pdamp:1
Equilibration for 50,000 steps using dimensions

Deformation in the periodic system, no necking visible and no cup-cone-like fracture.

Deformation in shrink wrapped conditions was done to simulate stress strain in different
orientations. Strain rate was 1e8 or 1/time step or accordingly changed to observe yield.

Initial simulation and validation

Stress vs strain curve in

periodic system (slope
linear regime for
calculation of Young’s
Modulus = 273.23 GPa).

For a greater regime, the stress strain behavior:

(Here it showed strain hardening and

unexpected behavior as the cutoff
distance> distance between 3rd nearest

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 neighbours of SiCYield strain is around 0.42 and Yield Stress around 90 GPa

Deformation in non-periodic system: necking and cup-cone like fracture as shown:

(With cone formation after fracture)

Young's Modulus in non periodic system=264.41 GPa as per the graph on right
Initiation of necking:

Young’s modulus along [100] direction, using ABOP was found to be 314 GPa
Molecular_dynamics_simulation-2017.pdf. Our results using tersoff potential,

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 Young’s modulus around 270 GPa in both cases (periodic and non-periodic) validates
the results.

Results and Analysis

Plots of Equilibration

(Note: Total Energy has converged, thus equilibrated)

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 Plots of mechanical deformation:
Stress vs strain graphs in different orientations with fix and pull diagram:

Strain along [1 1 1] direction, Yield Strain around 42GPa and Yield Strain 0.17

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 Strain along [1 0 1] direction, Yield Strain 0.178, and Yield Stress 14GPa

Strain along [110] direction. Yield stress around 42GPa as well yield strain around 0.17

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 Result and Analysis

The step graph was due to the fix and pull command which restricts dislocation on one
end.

Young’s Modulus were calculated by plotting all above graphs in linear regime and
calculating slopes.

Young’s Modulus in [111] direction = 282.91GPa

Young’s Modulus in [110] direction = 282.64 GPa

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 Young’s Modulus 95GPa in [101] direction

Young’s Modulus =40GPa in [100] direction (with shrink wrapped conditions and strain
rate increased)

SiC showed anisotropy, with different young moduli in different directions.

C=0.8 anisotropy was calculated from the formula:

(𝐸111 − 𝐸100)/𝐸111 = (282. 91 − 40)/282. 91 = 0. 8

Yield stress and also some increase in young's modulus was observed with decreasing
strain rate. Different slip planes formed as shown in snapshots below:

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 Snapshot1. Along [110]

Snapshot2. Along[111]

Snapshot3. Along[101]

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Discussion and Conclusions

a. How your results correlate with results in literature. Comment and give explanation.

By changing the orientation of nanowire, we made nanowire with different facets with [110],
[101], [110], [100] and [111] surfaces. It was found that in the type of surfaces (of different
orientations in which deformation is done) different young modulus was found. Difference in
the structure and stiffness explains different young’s modulus in different orientations. The
maximum young modulus was found when strain was imposed in [111] direction and the
minimum in [100] direction. This is validated in literature because the cubic crystals show
the maximum and minimum young’s modulus in [111] and [100] directions. The high
anisotropy was also validated, as found in SiC is a cubic crystal.

b. What are the limitations of any of the modeling done?

The limitation of choosing a relatively bigger time step so as to reduce the number of steps
and thus reduce the running time. The original parameters derived from tersoff potentials are
sensitive to the choice of cut-off parameters. This causes error in calculation of energy near
the cutoff region, and results in a stress strain curve that differs from the expected. When two
atoms interact between the cutoff region, the energy is calculated by the cutoff function
which has a discontinuous second derivative. In the main 1989 paper by J. Tersoff, the cut-off
parameters were: R = 2.36 A and D = 0.15A . These values are not systematically optimized,
but were chosen to include the interaction of first nearest neighbors only. The fix and pull
command also fixes one end of the nanowire which suppresses the dislocation movement.

c. If identified any gap in literature and worked on it.

In literature, nanoindentation setups and nanoindentation simulations. This is one of the

limitations or gaps which we identified in the literature referred to by us and we worked upon
this to address the shortcoming. As a result, the simulation performed by us does not involve
indenters which makes research easier.

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d. Comment on improvement if any that can be achieved in the existing framework.

In the work done by us so far, the potential function is not fully minimized which has
hampered the stability of the nanoparticle. Instead, it has just been equilibrated which creates
scope for further improvement in the process. The nanomaterial could be further stabilised by
achieving the minima of the potential function. This is one way through which further
improvement could be achieved in the existing framework. Another improvement could be
made using smaller time steps, smaller strain rates to achieve more accurate results.

e. What are your learnings from the lab work done pertaining to this exercise?

A lot of modelling through different softwares was required to analyse the properties and the
mechanical parameters of the given material. Therefore, this exercise has helped us become
very much familiar with this process of modelling and simulation of nanomaterials. We have
got some first hand experience about the study of mechanical properties through computation
rather than doing experimentations. Besides, working on a particular nanomaterial (3C SiC)
has helped us gaining knowledge about its mechanical properties even in different
orientations. In a nutshell, this has been a valuable learning experience for us to dig deeper
into the field of nanomechanics.

f. Future scope of the work done (related new research study if any)?

The highlight of our study has been the analysis of mechanical properties in different
orientations. This not only allowed us to comment on the anisotropy of the material but also
hold the potential to improve the efficiency of nanometric cutting processes. This study of
mechanical properties in a few directions can be advanced further to analyse it in all possible
orientations. Through this, the optimum orientation can be achieved which offers the most
suitable properties of a cutting tool material. Thus, this particular orientation can work as the
cutting edge. In this way, one could improve the machinability of the SiC in the cutting
process.

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References:

1. He, Q., Fei, J., Tang, C. et al. Mechanical behavior of silicon carbide nanoparticles
under uniaxial compression. J Nanopart Res 18, 68 (2016).
https://doi.org/10.1007/s11051-016-3358-5
2. Vesti Anders, Mechanical properties of SiC nanowires with polytypes
http://lup.lub.lu.se/student-papers/record/8977878
3. Chen, Hsiu-Pin & Kalia, Rajiv & Nakano, Aiichiro & Vashishta, Priya & Szlufarska,
Izabela. (2007). Multimillion-Atom Nanoindentation Simulation of Crystalline
Silicon Carbide: Orientation Dependence and Anisotropic Pileup. Journal of Applied
Physics - J APPL PHYS. 102. 10.1063/1.2781324.
4. Goel S, Molecular dynamics simulation (MDS) to study nanoscale cutting processes,
Nanofinishing Science and Technology: Basic and Advanced Finishing Processes,
pages 499-598

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