Large scale stress-aware epitaxial growth simulations using a hybrid Molecular Dynamics-Monte Carlo method

A Payet and SJ Yun and JH Han and A Schmidt and I Jang and DS Kim, COMPUTER PHYSICS COMMUNICATIONS, 317, 109849 (2025).

DOI: 10.1016/j.cpc.2025.109849

A large scale hybrid method combining Molecular Dynamics with Monte Carlo is implemented for the simulation of Silicon Germanium heteroepitaxy and the prediction of dislocation apparition. On one hand, using the Tersoff potential, the Molecular Dynamics part allows for realistic structure relaxation as well as the creation of a highly discretized potential energy surface. On the other hand, the Monte Carlo part allows for a fast deposition simulation. The combination is furthermore improved to apply the method in two different large scale domains. First, with structures holding millions of atoms and second in a supercomputer environment with thousands of processing cores. The method results show a very close agreement regarding the critical thickness of heteroepitaxied structures grown at their stable states.

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