How predictable is plastic damage at the atomic scale?

Abstract

The title of this letter implies two questions: To what degree is plastic damage inherently predictable at the atomic scale, and can this predictability be quantified? We answer these questions by combining image analysis with molecular dynamics (MD) simulation to quantify similarities between atomic structures of plastic damage in a database of strained copper bi-crystals. We show that a manifold of different outcomes can originate ostensibly from the same initial structure, but that with this approach complex plastic damage within this manifold can be statistically connected to the initial structure. Not only does this work introduce a powerful approach for analyzing MD simulations of a complex plastic damage but also provides a much needed and critical framework for analyzing and organizing atomic-scale microstructural databases.