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  • 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.
  • 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. (en)
Title
  • Ab initio study of displacive phase transformations in iron
  • Ab initio study of displacive phase transformations in iron (en)
skos:prefLabel
  • Ab initio study of displacive phase transformations in iron
  • Ab initio study of displacive phase transformations in iron (en)
skos:notation
  • RIV/00216224:14310/99:00003911!RIV/2002/MSM/143102/N
http://linked.open.../vavai/riv/strany
  • 855
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA106/99/1178), P(ME 264), P(OC P3.10)
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 734241
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  • RIV/00216224:14310/99:00003911
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Ab initio calculations; phase transformations; magnetism (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...ontrolniKodProRIV
  • [D616F5D8AE29]
http://linked.open...v/mistoKonaniAkce
  • Sendai (Japan)
http://linked.open...i/riv/mistoVydani
  • Sendai (Japan)
http://linked.open...i/riv/nazevZdroje
  • Proceedings of International Conference On Solid-Solid Phase Transformation '99
http://linked.open...in/vavai/riv/obor
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http://linked.open...iv/tvurceVysledku
  • Friák, Martin
  • Šob, Mojmír
  • Vitek, Václav
  • Wang, L. G.
http://linked.open...vavai/riv/typAkce
http://linked.open.../riv/zahajeniAkce
number of pages
http://purl.org/ne...btex#hasPublisher
  • M. Koiwa, T. Otsuka, T. Miyazaki
https://schema.org/isbn
  • 4-88903-401-3
http://localhost/t...ganizacniJednotka
  • 14310
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