Simulations of hydrogen diffusion at grain boundaries in aluminum

Acta Materialia

Volumn 57, Issue 14, 2009, Pages 4036-4045

  Pedersen, Andreas ^a   Jónsson, Hannes ^a  

^a UNIVERSITY OF ICELAND   (Iceland)

Author keywords

Adaptive kinetic Monte Carlo; Grain boundary; Hydrogen diffusion; Long timescale

Indexed keywords

ADAPTIVE KINETIC MONTE CARLO; ATOMIC INTERACTIONS; CONFIGURATION SPACE; CRYSTAL GRAINS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION MECHANISMS; DIFFUSION RATE; EFFECTIVE MEDIUM; HIGH ENERGY; HYDROGEN ATOMS; HYDROGEN DIFFUSION; KINETIC MONTE CARLO METHODS; LONG-TIMESCALE; LOW CONCENTRATIONS; ORDER OF MAGNITUDE; POTENTIAL FUNCTION; STRONG BINDING; TILT GRAIN BOUNDARY; TIME INTERVAL; TIME-SCALE SIMULATION; TWIST BOUNDARIES;

ALUMINA; ALUMINUM; ATOMS; BINDING ENERGY; BINDING SITES; BOUNDARY LAYERS; DENSITY FUNCTIONAL THEORY; GRAIN BOUNDARIES; GRAIN SIZE AND SHAPE; HYDROGEN; MONTE CARLO METHODS; RADIATION DAMAGE; WAVE FUNCTIONS;

DIFFUSION;

EID: 67650224797     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.04.057     Document Type: Article

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