Abstract
Reviewed are applications of molecular dynamics and Monte Carlo simulations in materials science and engineering. Molecular dynamics is applied to estimation of structures of bulk, surface, interfaces, etc. and transport, thermodynamic and optical properties of matter and atomistic simulations of various processes such as molecular beam epitaxy, fracture, nucleation, etc., in order to cralify their mechanisms. Monte Carlo simulation is applied to phase diagram calculation, recrystallization, transformation, molecular beam epitaxy, etc., ranging from atomistic to macroscopic simulations. In the latter simulations, each phenomenon is modeled rather macroscopically and systems with larger size can be simulated for longer duration than in molecular dynamics.
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