A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Scripta Materialia

Volumn 67, Issue 7-8, 2012, Pages 732-735

  Ding, Hong ^a   Huang, Shenyan ^b   Ghosh, Gautam ^c   Liaw, Peter K ^b   Asta, Mark ^a  

^a No 1760   (United States)

^b Northwestern University   (United States)

^c University of Tennessee   (United States)

Author keywords

Density functional theory; Ferritic alloys; Harmonic transition state theory; Impurity diffusion

Indexed keywords

5D TRANSITION METALS; ATOMIC NUMBERS; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION CONSTANT; FERRITIC ALLOYS; IMPURITY DIFFUSION; IMPURITY DIFFUSIVITY; MAGNETIC DISORDER; MIGRATION ENERGY; MINIMUM VALUE; SEMI-EMPIRICAL; TRANSITION STATE THEORIES;

ATOMS; BINDING ENERGY; DIFFUSION IN SOLIDS; OSMIUM; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 84865526598     PISSN: 13596462     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scriptamat.2012.06.010     Document Type: Article

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