First-principles simulations of MgO tilt grain boundary: Structure and vacancy formation at high pressure

American Mineralogist

Volumn 95, Issue 7, 2010, Pages 1035-1041

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

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b Louisiana State University   (United States)

^c LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

Diffusion; First principles calculations; Grain boundaries; Point defects; Structure

Indexed keywords

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DIFFUSION; ENERGY GAP; INTERFACE STATES; MAGNESIA; OXIDE MINERALS; POINT DEFECTS; STRUCTURE (COMPOSITION);

DIFFUSION PATHWAYS; ELECTRON LOCALIZATIONS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES SIMULATIONS; FUNCTION OF PRESSURE; NON-EQUIVALENT SITES; TILT GRAIN BOUNDARY; VACANCY CONCENTRATION;

GRAIN BOUNDARIES;

CRYSTAL STRUCTURE; DIFFUSION; GRAIN BOUNDARY; HIGH PRESSURE; MAGNESIUM; NUMERICAL MODEL; OXIDE GROUP;

EID: 77957194783     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2010.3386     Document Type: Article

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