Publication details
Ab initio study of displacive phase transformations in iron
| Authors | |
|---|---|
| Year of publication | 1999 |
| Type | Article in Proceedings |
| Conference | Proceedings of International Conference On Solid-Solid Phase Transformation '99 |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab initio calculations; phase transformations; magnetism |
| Description | The bcc--hcp and bcc--fcc transformations in iron are studied ab initio by following a constant-volume one-parameter transformation paths. Exchange-correlation energy is obtained within the generalized gradient approximation (GGA). 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 as well as the transition from the high-spin state to a low-spin state along the bcc--fcc transformation path. |