Prediction of structural, electronic and elastic properties of Y2Ti2O7 and Y2TiO5

Acta Materialia

Volumn 58, Issue 5, 2010, Pages 1536-1543

  Jiang, Yong ^a,b   Smith, John R ^a   Robert Odette, G ^a,b  

^a Santa Barbara   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Density functional; Elastic behavior; Simulation; Y2Ti2O7; Y2TiO5

Indexed keywords

BULK MODULUS; COVALENCIES; COVALENT CHARACTER; DENSITIES OF STATE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; ELASTIC BEHAVIOR; ELASTIC PARAMETERS; ELASTIC PROPERTIES; ELECTRON LOCALIZATION FUNCTION; ENERGY APPLICATIONS; EXCHANGE-CORRELATION FUNCTIONALS; FERRITIC ALLOYS; FORMATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS; NANO-DISPERSIONS; OXIDE BONDS; PROJECTOR-AUGMENTED WAVES; PSEUDOPOTENTIALS; PYROCHLORES; STRUCTURAL PARAMETER; TI-O BONDS; TIO;

DISPERSION HARDENING; ELASTICITY; OXIDES;

DENSITY FUNCTIONAL THEORY;

EID: 74549211396     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.10.061     Document Type: Article

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