Publication details
Energetics of displacive phase transformation in iron from first principles
| Authors | |
|---|---|
| Year of publication | 1999 |
| Type | Article in Proceedings |
| Conference | Proceedings 1st Meeting of the Molecular Dynamics Committee of the Japanese Society of Materials |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab inition; phase transformation; 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. |