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

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.