Ab initio calculation of phase diagrams of ceramics and minerals

Journal of Materials Chemistry

Volumn 11, Issue 1, 2001, Pages 63-68

  Allan, N L ^a   Barrera, G D ^a   Lavrentiev, M Yu ^a   Todorov, I T ^a   Purton, J A ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM OXIDE; CATION; MAGNESIUM OXIDE; MANGANESE OXIDE; MINERAL; PEROVSKITE;

ARTICLE; ATOM; CALCULATION; CERAMICS; CHEMICAL STRUCTURE; ENTHALPY; ENTROPY; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHASE TRANSITION; SIMULATION; SOLID; THERMODYNAMICS; VIBRATION;

EID: 0035148223     PISSN: 09599428     EISSN: None     Source Type: Journal    
DOI: 10.1039/b002951n     Document Type: Article

References (29)