Binding of multiple H atoms to solute atoms in bcc Fe using first principles

Acta Materialia

Volumn 59, Issue 14, 2011, Pages 5812-5820

  Counts, W ^a   Wolverton, C ^a   Gibala, R ^b  

^a Northwestern University   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Density functional; Ferritic steels; Hydrogen embrittlement; Iron

Indexed keywords

3D TRANSITION METALS; A-STABILITY; BODY-CENTERED CUBIC; DEFECT COMPLEX; DEFECT PAIRS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; EXPERIMENTAL VALUES; FIRST-PRINCIPLES; SOLUTE ATOMS; SYSTEMATIC STUDY;

ATOMS; CHROMIUM; CHROMIUM COMPOUNDS; COBALT COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; FERRITE; HYDROGEN EMBRITTLEMENT; INVESTMENTS; MANGANESE; POINT DEFECTS; POTENTIAL ENERGY; SCANDIUM; TITANIUM COMPOUNDS; TRANSITION METALS;

BINDING ENERGY;

EID: 79960409620     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2011.05.058     Document Type: Article

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