Dislocation Analysis Tool for Atomistic Simulations

Abstract

Precise analysis and meaningful visualization of dislocation structures in molecular dynamics simulations are important steps toward physical insights. This chapter provides an introduction to the dislocation extraction algorithm (DXA), which is a computational method for identifying and quantifying dislocations in atomistic crystal models. It builds a bridge between the atomistic world of crystal defects and the discrete line picture of classical dislocation theory.