Publication details

Ab initio study of the bcc-hcp transformation in iron


FRIÁK Martin ŠOB Mojmír

Year of publication 2008
Type Article in Periodical
Magazine / Source Physical Review B
MU Faculty or unit

Faculty of Science

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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