Ab initio calculation of phase diagrams of oxides

Journal of Physical Chemistry B

Volumn 105, Issue 17, 2001, Pages 3594-3599

  Lavrentiev, M Yu ^a,d   Allan, N L ^a   Barrera, G D ^b   Purton, J A ^c  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSIDAD NACIONAL DE LA PATAGONIA SAN JUAN BOSCO   (Argentina)

^c DARESBURY LABORATORY   (United Kingdom)

^d NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROPERTIES; CLUSTER VARIATION METHOD; EUTECTIC POINT; IONIC RADIUS; PHASE STABILITY; STRUCTURAL DISTORTION;

CALCULATIONS; COMPUTER SIMULATION; ENTHALPY; ENTROPY; HAMILTONIANS; LATTICE VIBRATIONS; LIME; MAGNESIA; MONTE CARLO METHODS; POSITIVE IONS; SOLID SOLUTIONS; STOICHIOMETRY;

PHASE DIAGRAMS;

EID: 0037013366     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004124+     Document Type: Article

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