Frist-principles study of hydrogen atom diffusion on transition metal doped Mg(0001) surface

Advanced Materials Research

Volumn 873, Issue , 2014, Pages 101-109

  Wang, Zhi Wen ^a   Guo, Xin Jun ^a   Yuan, Wei ^a   Ding, Zhi Yan ^a  

^a Xinxiang Polytechnic College   (China)

Author keywords

Density functional theory; Diffusion barrier; First principles; Mg films; Transition metals

Indexed keywords

ATTRACTIVE INTERACTIONS; CHARGE DENSITY DIFFERENCE; DIFFUSION PATHS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HYDROGEN ATOMS; HYDROGENATION KINETICS; MG FILMS;

CALCULATIONS; COPPER; DENSITY FUNCTIONAL THEORY; DIFFUSION BARRIERS; DIFFUSION IN SOLIDS; FUNCTIONAL MATERIALS; HYDROGEN; MAGNESIUM; MANGANESE; NICKEL; SCANDIUM; STABILITY CRITERIA; TITANIUM; TRANSITION METALS; ZINC;

ATOMS;

EID: 84891924750     PISSN: 10226680     EISSN: None     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/AMR.873.101     Document Type: Conference Paper

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