Ab initio study of the bcc-hcp transformation in iron
| Authors | |
|---|---|
| Year of publication | 2008 |
| Type | Article in Periodical |
| Magazine / Source | Physical Review B |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | electronic structure; phase transformations; iron |
| Description | We present a first-principles study of four magnetic phases of iron along a transformation path connecting the bcc and hcp structures at various atomic volumes using the generalized gradient approximation. The total energies and magnetic moments are calculated using the full-potential method and are displayed in contour plots as functions of the parameter of the path and volume; borderlines between various magnetic phases are shown. A low-symmetry antiferromagnetic state with a total energy lower than that of the equilibrium nonmagnetic hcp state is found. A comprehensive picture of the martensitic transition from cubic to orthorhombic iron including both the magnetic and the structural degrees of freedom is presented, and an alternative three-stage mechanism is proposed. |
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