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  • Mechanical stability of Fe, Ni and Cr in their ground-state cubic structures has been tested under isotropic compressive and tensile loading using an analysis based on elastic moduli of the crystal system. This analysis has also been used to compute the theoretical strengths of the studied elements. Elasticity has been studied using small distortions from several reference cubic states and corresponding changes of crystal energy. The total energy has been computed by means of ab initio code that uses plane wave basis set. The exchange and correlation contribution to the total energy has been treated by means of generalized gradient approximation. Magnetic ordering has been taken into account via collinear spin polarization. No shear instability has been found in the region of tensile stresses up to the points of inflection on energy volume dependencies of studied systems.
  • Mechanical stability of Fe, Ni and Cr in their ground-state cubic structures has been tested under isotropic compressive and tensile loading using an analysis based on elastic moduli of the crystal system. This analysis has also been used to compute the theoretical strengths of the studied elements. Elasticity has been studied using small distortions from several reference cubic states and corresponding changes of crystal energy. The total energy has been computed by means of ab initio code that uses plane wave basis set. The exchange and correlation contribution to the total energy has been treated by means of generalized gradient approximation. Magnetic ordering has been taken into account via collinear spin polarization. No shear instability has been found in the region of tensile stresses up to the points of inflection on energy volume dependencies of studied systems. (en)
  • Mechanická stabilita Fe, Ni a Cr v jejich základních kubických strukturách byla testována za isotropního tlakového a tahového zatížení s využitím analýzy založené na modulech pružnosti krystalu. Tato analýza byla rovněž užita k vypočtení teoretické pevnosti studovaných prvků. Pružnost byla studována pomocí malých výchylek z několika referenčních kubických stavů a odpovídajících změn energie krystalu. Celková energie byla počítána pomocí ab initio kódu který pužívá soubor rovinných vln. Výměnný a korelační příspěvek k celkové energii byl zpracován pomocí aproximace zobecněného gradientu. Magnetické uspořádání bylo vzato v úvahu prostřednictvím kolineární spinové polarizace. Žádná smyková nestabilita nebyla nalezena v celém rozsahu tahových napětí až po inflexní body na závislostech energie na objemu studovaných systémů. (cs)
Title
  • Elastic stability of magnetic crystals under isotropic compression and tension
  • Elastic stability of magnetic crystals under isotropic compression and tension (en)
  • Elastická stabilita magnetických krystalů při isotropním tlaku a tahu (cs)
skos:prefLabel
  • Elastic stability of magnetic crystals under isotropic compression and tension
  • Elastic stability of magnetic crystals under isotropic compression and tension (en)
  • Elastická stabilita magnetických krystalů při isotropním tlaku a tahu (cs)
skos:notation
  • RIV/00216305:26210/06:PU62080!RIV07-GA0-26210___
http://linked.open.../vavai/riv/strany
  • 432-435
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA106/05/0134), P(GP106/02/D101)
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 473687
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  • RIV/00216305:26210/06:PU62080
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  • Magnetism, Elastic moduli, Stability analysis, Isotropic loading (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [4B7BA5ECD368]
http://linked.open...i/riv/nazevZdroje
  • Materials Science and Engineering A
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...v/svazekPeriodika
  • 462
http://linked.open...iv/tvurceVysledku
  • Černý, Miroslav
issn
  • 0921-5093
number of pages
http://localhost/t...ganizacniJednotka
  • 26210
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