Evaluation of hydrogen diffusivity and its temperature dependence in BCC metals: A path-integral centroid molecular dynamics study

Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals

Volumn 73, Issue 8, 2009, Pages 571-576

  Kimizuka, Hajime ^a   Mori, Hideki ^a   Ushida, Hiroki ^a   Ogata, Shigenobu ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Hydrogen diffusion; Iron; Niobium; Path integral centroid molecular dynamics method; Quantum effects

Indexed keywords

AB INITIO; BCC IRON; BCC METALS; BULK METALS; CLASSICAL MOLECULAR DYNAMICS; DIFFUSION BEHAVIOR; DIFFUSION COEFFICIENTS; EMPIRICAL POTENTIALS; EXPERIMENTAL MEASUREMENTS; HYDROGEN ATOMS; HYDROGEN DIFFUSION; HYDROGEN DIFFUSIVITY; HYDROGEN INTERACTION; HYDROGEN MIGRATION; INTERSTITIAL HYDROGEN; MEAN-SQUARE DISPLACEMENT; MINIMUM ENERGY PATHS; PATH-INTEGRAL; PATH-INTEGRAL CENTROID MOLECULAR DYNAMICS METHOD; POTENTIAL MODEL; QUANTUM EFFECTS; QUANTUM STATISTICAL MECHANICS; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE; TIME EVOLUTIONS;

ACTIVATION ENERGY; ATOMS; DENSITY FUNCTIONAL THEORY; DIFFUSION; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NIOBIUM; QUANTUM THEORY; SEMICONDUCTOR QUANTUM WIRES; STATISTICAL MECHANICS;

HYDROGEN;

EID: 70349610566     PISSN: 00214876     EISSN: None     Source Type: Journal    
DOI: 10.2320/jinstmet.73.571     Document Type: Article

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