Accurate prediction of nanovoid structures and energetics in bcc metals.

Abstract

Knowledge on structures and energetics of nanovoids is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics for general nanovoids. In this study, systematic first-principles investigations have been performed to examine stable structures and energetics of nanovoids in bcc metals. A linear relationship between the formation energy and Wigner-Seitz area of nanovoid has been revealed, and it was explicitly demonstrated that stable structures of nanovoids can be precisely determined by minimizing their Wigner-Seitz areas. A new physics-based predictive model has been developed to accurately predict stable structures and energetics for arbitrary-sized nanovoids. This physical model has been well validated by first-principles calculations and recent nanovoid annealing experiments, and shows distinct advantages over the widely used spherical approximation. The present work offers mechanistic insights that crucial for understanding nanovoid formation and evolution, being a critical step towards predictive control and prevention of nanovoid related damage processes in structural metals.