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  • The geometric and magnetic structures of fully relaxed symmetrical tilt Sigma5(310) grain boundaries (GBs) in iron and Sigma5(210) GBs in nickel have been investigated using density-functional theory. We found for both GBs an enhancement of the local magnetic moments of atoms in the GB plane (2.55 mu_B for iron and 0.67 mu_B for nickel) which is correlated with the larger local atomic volume compared to the bulk. At larger distances from the GB the variation of the local magnetic moments follows the changes in the exchange splitting in the spin-polarized local density of states imposed by the local variations in the atomic geometry. When Si and Sn impurity atoms in interstitial or substitutional positions appear at the Sigma 5(310) GB in iron, the local magnetic moments of iron atoms are reduced for silicon and almost unchanged for tin.
  • The geometric and magnetic structures of fully relaxed symmetrical tilt Sigma5(310) grain boundaries (GBs) in iron and Sigma5(210) GBs in nickel have been investigated using density-functional theory. We found for both GBs an enhancement of the local magnetic moments of atoms in the GB plane (2.55 mu_B for iron and 0.67 mu_B for nickel) which is correlated with the larger local atomic volume compared to the bulk. At larger distances from the GB the variation of the local magnetic moments follows the changes in the exchange splitting in the spin-polarized local density of states imposed by the local variations in the atomic geometry. When Si and Sn impurity atoms in interstitial or substitutional positions appear at the Sigma 5(310) GB in iron, the local magnetic moments of iron atoms are reduced for silicon and almost unchanged for tin. (en)
Title
  • First-principles study of magnetism at grain boundaries in iron and nickel
  • First-principles study of magnetism at grain boundaries in iron and nickel (en)
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  • First-principles study of magnetism at grain boundaries in iron and nickel
  • First-principles study of magnetism at grain boundaries in iron and nickel (en)
skos:notation
  • RIV/00216224:14310/08:00024422!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita
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  • P(GA202/06/1509), P(GD106/05/H008), P(IAA1041302), P(OC 147), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...iv/cisloPeriodika
  • 5
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 368122
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/08:00024422
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • electronic structure; grain boundaries; magnetism (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [140A1717907B]
http://linked.open...i/riv/nazevZdroje
  • Physical Review B
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 78
http://linked.open...iv/tvurceVysledku
  • Šob, Mojmír
  • Hafner, J.
  • Čák, Miroslav
http://linked.open...ain/vavai/riv/wos
  • 000259368200074
http://linked.open...n/vavai/riv/zamer
issn
  • 1098-0121
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
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