Electronic structure-based modeling of dislocation motion and its application to nanoscale mechanics

Tsuru, Tomohito   

The dynamic behavior of individual defects at the nanoscale plays an important role in understanding the mechanical properties of highly controlled materials and the nature of their mechanical functions. The purpose of this study is to reveal the origin of the mechanical properties from the electronic structure calculations of dislocation core. In this paper, we propose a modeling that describes the slip bahavior based on the kink mechanism for alloys with a body-centered cubic lattice structure (BCC) that shows a unusual temperature dependence on mechanical properties. In addition, we introduce analytical model to understand the role of alloying elements on dislocation motion from the electronic structure and predict mechanical properties.