Commentary on Atomistic Simulations of Materials Strength and Deformation: Prospects for Mechanistic Insights

Abstract: Multiscale materials modeling has emerged as a significant concept in computational materials research. We examine several case studies which seek to provide understanding of mechanical behavior of solids at the atomistic level, in the context of upper and lower limits to strength and deformation, the interplay between melting and stability criteria, the competition between pressure-induced polymorphism and amorphization, the role of kink mechanism in dislocation mobility, and the concept of a local free energy as an invariant measure of defect driving force. Through these illustrations we express the optimistic belief that further pursuits of this kind would be worthwhile. Key words: melting, stability criteria, dislocation mobility, local free energy 1