Calculation of all cubic single-crystal elastic constants from single atomistic simulation: Hydrogen effect and elastic constants of nickel

Abstract

Previous direct methods for evaluating all elastic constants require separate molecular dynamics runs with different loads. Here, we show that only a single run is enough to evaluate all elastic constants of cubic crystals. We evaluate the temperature dependence of all elastic constants of Ni to check the reliability of the embedded-atom method potential developed by Angelo et al. and study the effects of hydrogen on elastic constants.