First-principles energetics of hydrogen traps in α-Fe: Point defects

Acta Materialia

Volumn 58, Issue 14, 2010, Pages 4730-4741

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

^a Northwestern University   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Density functional; Hydrogen embrittlement; Iron; Point defects

Indexed keywords

BODY-CENTERED CUBIC; DENSITY FUNCTIONAL; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; FIRST-PRINCIPLES; H-BINDING; HYDROGEN BINDING; HYDROGEN TRAP; SOLUTE ATOMS;

ATOMS; CHEMICAL BONDS; CHROMIUM; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY; HYDROGEN; HYDROGEN EMBRITTLEMENT; MANGANESE; MANGANESE COMPOUNDS; MOLYBDENUM; NUCLEAR ENERGY; POINT DEFECTS; POTENTIAL ENERGY; VACANCIES;

BINDING ENERGY;

EID: 77953872038     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2010.05.010     Document Type: Article

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