First-principles calculations of vacancy-solute element interactions in body-centered cubic iron

Acta Materialia

Volumn 57, Issue 20, 2009, Pages 5947-5955

  Ohnuma, Toshiharu ^a   Soneda, Naoki ^a   Iwasawa, Misako ^a  

^a CENTRAL RESEARCH INSTITUTE OF ELECTRIC POWER INDUSTRY   (Japan)

Author keywords

Embrittlement; First principles electron theory; Iron

Indexed keywords

3D TRANSITION METALS; BODY-CENTERED CUBIC; CRYSTALLINE LATTICE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES ELECTRON THEORY; INTERSTITIAL ATOMS; SOLUTE ATOMS; SOLUTE ELEMENTS; STABLE STRUCTURES; STRUCTURAL MATERIALS; SUBSTITUTIONAL ATOMS;

ATOMS; BINDING SITES; BUILDING MATERIALS; CHROMIUM; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; EMBRITTLEMENT; FERRITE; FERRITIC STEEL; FUSION REACTORS; LITHIUM BATTERIES; MANGANESE; MANGANESE COMPOUNDS; NUCLEAR ENERGY; POTENTIAL ENERGY; SCANDIUM; SOLID STATE PHYSICS; VACANCIES; ZINC;

BINDING ENERGY;

EID: 70350540670     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.08.020     Document Type: Article

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