On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

[摘要] We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffinâ€�?�tin orbital method, in order to verify the stability of the ambient pressure hcp phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (ð‘�?/ð‘�?) of Re changes by less than 0.33% in the pressure range studied.

[学科分类] 材料工程

[关键词] High pressure;rhenium;structural transition;electronic structure;Bain path.