Automated analysis of twins in hexagonal close-packed metals using molecular dynamics

Motivated by a need to characterize twinning and slip–twin interactions in hexagonal close-packed metals, we have developed a novel method that facilitates analyses of twin activities in molecular dynamics simulations. The basal plane vector method described herein calculates the basal plane orientation for each atom based on bond angles and first nearest neighbors to accurately identify crystallographic orientations. This method is able to unambiguously identify twin embryos and twin variants, calculate twin volume fractions and analyze grain evolution.