Molecular dynamics exploration of the temperature-dependent elastic, mechanical, and anisotropic properties of hcp ruthenium

Abstract

AbstractMolecular dynamics calculations were performed for the hitherto unclarified temperature-dependent elastic, mechanical, and anisotropic properties of the hexagonal closed pack (hcp) ruthenium (Ru) between 0 and 1200 K. All elastic stiffness constants were found to decrease with increasing temperature. Under the examined temperature range, hcp Ru obeys Born stability conditions. Further, both Pugh ratio analyses and calculated Poisson ratio values mutually suggest the brittle character of hcp Ru between 0 and 1200 K. The intricate hardness behavior of hcp Ru was also obtained and discussed throughout the work. For the considered temperature range, hcp Ru exhibits apparent elastic anisotropy that exponentially increases with increasing temperature. Moreover, presently obtained ground state (T = 0 K and P = 0 GPa) theoretical data for hcp Ru agree well with the former experimental and theoretical data. The present findings on the temperature-dependent characteristics of this metal may further inspire future applied works. Graphical abstract