About: Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths     Goto   Sponge   Distinct   Permalink

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  • Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied by ab initio electronic structure calculations(ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modelingof more complicated configurations, such as extended defects.
  • Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied by ab initio electronic structure calculations(ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modelingof more complicated configurations, such as extended defects. (en)
  • Stabilita základního stavu a fází s vyšší energií Cu a Al, které se nachazí podél tetragonálních (bcc-fcc), trigonálních (bcc-sc-fcc) a hexagonálních (bcc-hcp) transformačních drah, je studována ab initio výpočty elektronové struktury (kód VASP) a mnohočásticovými semi-empirickými meziatomovými potenciály vyvinutými Mishinem a spol. Srovnání obou výpočtů poskytuje prostředek k další analýze účinnosti potenciálů v atomistickém modelování složitějších konfigurací, jako např. rozsáhlých defektů. (cs)
Title
  • Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
  • Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths (en)
  • Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah. (cs)
skos:prefLabel
  • Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
  • Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths (en)
  • Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah. (cs)
skos:notation
  • RIV/00216305:26210/05:PU51482!RIV06-GA0-26210___
http://linked.open.../vavai/riv/strany
  • 161-173
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  • P(GA106/05/0274)
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  • 12
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  • 523295
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  • RIV/00216305:26210/05:PU51482
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  • Elastic stability, displacive transformation paths, ab initio calculations, semi-empirical interatomic potentials (en)
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  • US - Spojené státy americké
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  • [F890B69818BB]
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  • Journal of Computer-Aided Materials Design
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http://linked.open...UplatneniVysledku
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  • 12
http://linked.open...iv/tvurceVysledku
  • Černý, Miroslav
  • Šob, Mojmír
  • Boyer, Robert
  • Yip, Sidney
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  • 0928-1045
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  • 26210
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