Ab initio investigations of native and protonic point defects in Mg2SiO4 polymorphs under high pressure

Earth and Planetary Science Letters

Volumn 285, Issue 1-2, 2009, Pages 140-149

  Verma, Ashok K ^a   Karki, Bijaya B ^a,b  

^a Louisiana State University   (United States)

^b LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

defects; diffusion; first principle simulations; high pressure; mantle minerals

Indexed keywords

AB INITIO INVESTIGATION; CATIONIC SITES; DENSITY FUNCTIONAL THEORY SIMULATIONS; FIRST-PRINCIPLE SIMULATIONS; FORSTERITE; FRENKEL DEFECTS; GEOMETRIC STRUCTURE; HIGH PRESSURE; INTERSTITIAL DEFECTS; INTERSTITIAL MIGRATION; INTERSTITIAL PROTONS; INTRINSIC LIMIT; ION MIGRATION; MANTLE MINERALS; PRESSURE-VOLUME EQUATION OF STATE; PROTONIC; RINGWOODITE; SCHOTTKY DEFECTS; THREE PHASIS; TRANSITION PRESSURE; VACANCY SITES; WADSLEYITE;

DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; MAGNESIUM; MINERALS; OLIVINE; POINT DEFECTS; POLYMORPHISM; PROTONS; SILICON COMPOUNDS; SOLID STATE PHYSICS; VACANCIES;

DEFECTS;

COMPUTER SIMULATION; DEFECT; DIFFUSION; ELECTRON DENSITY; ENERGETICS; EQUATION OF STATE; FORSTERITE; FUNDAMENTAL PARTICLE; HIGH PRESSURE; MAGNESIUM; MIGRATION; QUANTUM MECHANICS; RINGWOODITE; THEORETICAL STUDY; WADSLEYITE;

EID: 67650632758     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2009.06.009     Document Type: Article

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