Molecular dynamics simulations of extended defects and their evolution in 3C?SiC by different potentials

A Sarikov and A Marzegalli and L Barbisan and E Scalise and F Montalenti and L Miglio, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 015002 (2020).

DOI: 10.1088/1361-651X/ab50c7

An important issue in the technology of cubic SiC (3C?SiC) material for electronic device applications is to understand the behavior of extended defects such as partial dislocation complexes and stacking faults (SFs). Atomistic simulations using molecular dynamics (MD) are an efficient tool to tackle this issue for large systems at comparatively low computation cost. At this, proper choice of MD potential is imperative to ensure the reliability of the simulation predictions. In this work, we compare the evolution of extended defects in 3C?SiC obtained by MD simulations with Tersoff, analytical bond order, and Vashishta potentials. Key aspects of this evolution are considered including the dissociation of 60 & xfffd; perfect dislocations in pairs of 30 & xfffd; and 90 & xfffd; partials as well as the dependence of the partial dislocation velocity on the Burgers vector and the atomic composition of core. Tersoff potential has been found to be less appropriate in describing the dislocation behavior in 3C?SiC as compared to two other potentials, which in their turn provide qualitatively equivalent predictions. The Vashishta potential predicts much faster defect dynamics than the analytical bond order potential (ABOP). It can be applied therefore to describe the large-scale evolution of the dislocation systems and SFs. On the other hand, ABOP is more precise in predicting local atom arrangements and reconstructions of the dislocation core structures. In this respect, synergetic use of ABOP and Vashishta potential is suggested for the MD simulation study of the properties and evolution of extended defects in the 3C?SiC.

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