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@article{814295, author = {Friák, Martin and Šob, Mojmír}, article_location = {USA}, article_number = {17}, keywords = {electronic structure; phase transformations; iron}, language = {eng}, issn = {1098-0121}, journal = {Physical Review B}, title = {Ab initio study of the bcc-hcp transformation in iron}, volume = {77}, year = {2008} }
TY - JOUR ID - 814295 AU - Friák, Martin - Šob, Mojmír PY - 2008 TI - Ab initio study of the bcc-hcp transformation in iron JF - Physical Review B VL - 77 IS - 17 SP - 174117 EP - 174117 PB - The American Physical Society SN - 10980121 KW - electronic structure KW - phase transformations KW - iron N2 - 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. ER -
FRIÁK, Martin and Mojmír ŠOB. Ab initio study of the bcc-hcp transformation in iron. \textit{Physical Review B}. USA: The American Physical Society, 2008, vol.~77, No~17, p.~174117-174123. ISSN~1098-0121.
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