Predicting diffusion coefficients from first principles via Eyring's reaction rate theory

Defect and Diffusion Forum

Volumn 294, Issue , 2009, Pages 1-13

  Mantina, M ^a   Chen, L Q ^a   Liu, Z K ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

BCC structure; Bulk substitutional diffusion; Density functional theory; Eyring's reaction rate theory; FCC structure; HCP structure; Local density approximation

Indexed keywords

CRYSTAL IMPURITIES; DENSITY FUNCTIONAL THEORY; DIFFUSION IN LIQUIDS; DIFFUSION IN SOLIDS; LOCAL DENSITY APPROXIMATION; MAGNESIUM; REACTION RATES; TEMPERATURE DISTRIBUTION;

BCC STRUCTURE; FCC STRUCTURES; HCP STRUCTURE; REACTION RATE THEORY; SUBSTITUTIONAL DIFFUSION;

CRYSTAL STRUCTURE;

EID: 75749137374     PISSN: 10120386     EISSN: 16629507     Source Type: Journal    
DOI: 10.4028/www.scientific.net/DDF.294.1     Document Type: Conference Paper

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