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Volumn 50, Issue 5, 2009, Pages 1019-1022
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First principles calculations of vacancy formation energies in Σ13 pyramidal twin grain boundary of α-A1 2O 3
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Author keywords
alumina; First principles calculation; Grain boundary; Intrinsic defect energetics
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Indexed keywords
ATOMIC SITES;
ATOMIC STRUCTURE;
DEFECT ENERGETICS;
FIRST PRINCIPLES CALCULATION;
FIRST-PRINCIPLE;
FORMATION ENERGIES;
INTRINSIC DEFECT ENERGETICS;
PROJECTOR-AUGMENTED WAVES;
SCHOTTKY DEFECTS;
STRUCTURAL DISTORTIONS;
VACANCY FORMATION ENERGIES;
ALUMINA;
ALUMINUM;
ATOMS;
DANGLING BONDS;
GRAIN BOUNDARIES;
GRAIN SIZE AND SHAPE;
OXYGEN;
OXYGEN VACANCIES;
DEFECTS;
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EID: 67650490304
PISSN: 13459678
EISSN: None
Source Type: Journal
DOI: 10.2320/matertrans.MC200825 Document Type: Conference Paper |
Times cited : (21)
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References (29)
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