Solubility of carbon in α-iron under volumetric strain and close to the Σ5(3 1 0)[0 0 1] grain boundary: Comparison of DFT and empirical potential methods

Computational Materials Science

Volumn 50, Issue 3, 2011, Pages 1088-1096

  Hristova, Elisaveta ^a   Janisch, Rebecca ^a   Drautz, Ralf ^a   Hartmaier, Alexander ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Carbon; Density functional theory; Empirical potentials; Excess enthalpy; Iron

Indexed keywords

AB INITIO METHOD; BODY-CENTERED CUBIC; EAM POTENTIAL; EMBEDDED-ATOM METHOD POTENTIALS; EMPIRICAL POTENTIALS; EXCESS ENTHALPIES; LATTICE STRAIN; MODIFIED EMBEDDED ATOM METHODS; PARAMETERIZATIONS; QUANTITATIVE DATA; THERMODYNAMIC DATABASE; TILT GRAIN BOUNDARY; VOLUME EXPANSION; VOLUMETRIC STRAIN;

BINDING ENERGY; ENTHALPY; GRAIN BOUNDARIES; GRAIN SIZE AND SHAPE; SOLUBILITY; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 78650710865     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.11.006     Document Type: Article

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