Ab initio study of changes in the magnetism of iron during the bcc-hcp phase transformation

摘要

The pressure-induced bcc-hcp transformation in iron is studied ab intio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown that the analysis of both spin-polarized and non-spin-polarized states is essential in order to correctlyy obtain the energetics of the phase transformation. Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagetic structure transforms into the hcp nonmagnetic structure.