Publication details
Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation
| Authors | |
|---|---|
| Year of publication | 1999 |
| Type | Article in Proceedings |
| Conference | MRS Symposium Proceedings |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab initio calculations; phase transformations; magnetism |
| Description | The pressure-induced bcc-hcp transformation in iron is studied ab initio 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 correctly obtain the energetics of the phase transformation. Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure. |