First-principles simulation of high-pressure polymorphs in MgAl2O4

Physics and Chemistry of Minerals

Volumn 35, Issue 7, 2008, Pages 381-386

  Ono, Shigeaki ^a,b   Brodholt, John P ^a   Price, G David ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b JAPAN AGENCY FOR MARINE EARTH SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

Ab initio calculations; Equation of state; High pressure; MgAl2O4 phases; Phase transition

Indexed keywords

PROBABILITY DENSITY FUNCTION;

DENSITY-FUNCTIONAL (DF); FIRST-PRINCIPLES SIMULATIONS;

DENSITY FUNCTIONAL THEORY;

BULK MODULUS; CORUNDUM; EQUATION OF STATE; EXPERIMENTAL MINERALOGY; EXPERIMENTAL STUDY; HIGH PRESSURE; OPTIMIZATION; PERICLASE; PHASE EQUILIBRIUM; POLYMORPHISM; PRESSURE EFFECT;

EID: 48449086586     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-008-0231-9     Document Type: Article

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