Calculation of impurity diffusivities in α-Fe using first-principles methods

Acta Materialia

Volumn 58, Issue 6, 2010, Pages 1982-1993

  Huang, Shenyan ^a   Worthington, Daniel L ^b   Asta, Mark ^b   Ozolins, Vidvuds ^c   Ghosh, Gautam ^d   Liaw, Peter K ^a  

^a University of Tennessee   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d Northwestern University   (United States)

Author keywords

Ab initio electron theory; Bulk diffusion; Iron alloys; Kinetics

Indexed keywords

AB INITIO ELECTRON THEORY; BINDING ENTHALPIES; BODY-CENTERED CUBIC; BULK DIFFUSION; BULK DIFFUSIONS; DIFFUSION ACTIVATION ENERGY; DIFFUSION COEFFICIENTS; EXPERIMENTAL MEASUREMENTS; FERROMAGNETIC PHASE; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES CALCULATION; FREQUENCY MODELS; IMPURITY DIFFUSIVITY; MAGNETIC DISORDER; PARAMAGNETIC PHASIS; SELF-DIFFUSION; TRANSITION STATE THEORIES; VACANCY FORMATION;

ACTIVATION ENERGY; DIFFUSION IN SOLIDS; FERROMAGNETIC MATERIALS; FERROMAGNETISM; HAFNIUM; IMPURITIES; MOLYBDENUM; PHASE TRANSITIONS; TANTALUM;

IRON ALLOYS;

EID: 76249093831     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.11.041     Document Type: Article

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