I am a LAMMPS user since 2015. Currently, I am using LAMMPS 64-bit 23Oct2017 version right, and trying to analyze the van Dar Waals interaction between MoS2 and sapphire substrate. I strained the MoS2 a bit to make sure that the MoS2 layer and sapphire substrate have the same in-plane dimensions. The strained MoS2 is stable by itself. When I add the Al2O3 atoms, it loses its stability even though I assumed zero bonding energy for the LJ potential interaction between the MoS2 and Al2O3. I am using Stillinger-Weber potential for MoS2 layer and eam alloy potential for Al2O3 sapphire. I would appreciate if you could help me in resolving this issue.
Department of Mechanical Engineering
Louisiana Tech University.
in.def (2.1 KB)
combined.lmp (42.5 KB)