For better view, the simulation cell is sliced along the Y-axis to observe the rearrangement of WSe2 structures.
#Green: Carbon, Red: Tungsten (W), and Blue: Selenide (Se) atom
The simulation is visualized with the help of OVITO.
The loading is in the Armchair direction.
#Simulation details:
Temperature: 300K
Boundary: p p f
timestep size 1 fs
dimension of the block: 11.5*11.4*.67 nm
Potential used: hybrid- tersoff, airebo, lj
CG minimization
NPT ensemble for 20 ps
NVE ensemble with Langevin for 20 ps
strain rate: 1*e9 s-1
Fix deform at NVT for 230 ps
Stress is calculated via Virial stress
#LAMMPS
#OVITO
#MD Simulation
