Carbon Diffusion Behavior in Fe-C alloy with Lattice Defects by Parallel-in-time Molecular Dynamics Method

Abstract

Molecular dynamics (MD) is one of the most widely used techniques in computational materials science and mechanics. A significant hurdle that has hampered the use of MD is the timescale. Typically, MD simulations are limited to sub-microsecond timescales, even when using massively parallel computers. In this study, we analyzed the carbon diffusion behaviors in Fe-C alloy with lattice defects by using a parallel-in-time molecular dynamics method. We achieved a maximum speedup of 2,802 times using the parallel-in-time molecular dynamics method. Moreover, the results of carbon diffusion analyses in a dislocation model suggest the attractive interaction exists between the dislocation and carbon atoms.