Exploring structures and phase relationships of ceramics from first principles

Journal of the American Ceramic Society

Volumn 93, Issue 5, 2010, Pages 1201-1214

  Seko, Atsuto ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CONFIGURATION; CATION DISTRIBUTIONS; CATION ORDERING; CERAMIC SYSTEMS; CLUSTER EXPANSION; CLUSTER VARIATION METHODS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; FIRST-PRINCIPLES; MC SIMULATION; MONTE CARLO SIMULATIONS; MULTI-COMPONENT SYSTEMS; NONSTOICHIOMETRIC; PHASE RELATIONSHIPS; PSEUDO-BINARIES; SPINEL OXIDE; STATISTICAL THERMODYNAMICS; TEMPERATURE DEPENDENCE; ZNO;

CERAMIC MATERIALS; DENSITY FUNCTIONAL THEORY; FREE ENERGY; PHASE DIAGRAMS; POSITIVE IONS; QUANTUM THEORY; STATISTICAL MECHANICS; SULFUR COMPOUNDS; SYSTEM STABILITY; TEMPERATURE DISTRIBUTION; THERMODYNAMICS; ZINC OXIDE;

PHASE STABILITY;

EID: 77951698482     PISSN: 00027820     EISSN: 15512916     Source Type: Journal    
DOI: 10.1111/j.1551-2916.2010.03759.x     Document Type: Article

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