Atomistic simulation of hydrogen diffusion at tilt grain boundaries in vanadium

Title
Atomistic simulation of hydrogen diffusion at tilt grain boundaries in vanadium
Authors
심재혁고원석서진유이영수이병주
Keywords
Diffusion; Hydrogen; Vanadium; Grain boundary; Molecular dynamics; Molecular statics; Computer simulation; Metals
Issue Date
2013-11
Publisher
Metals and Materials International
Citation
VOL 19, NO 6, 1221-1225
Abstract
Molecular dynamics simulations of hydrogen diffusion at Σ3 and Σ5 tilt grain boundaries in bcc vanadium (V) have been performed based on modified embedded-atom method interatomic potentials. The calculated diffusivity at the grain boundaries is lower than the calculated bulk diffusivity in a temperature range between 473 and 1473 K, although the difference between the grain boundary and bulk diffusivities decreases with increasing temperature. Compared with that of the other directions, the mean square displacement of an interstitial hydrogen atom at the Σ3 boundary is relatively small in the direction normal to the boundary, leading to two dimensional motion. Molecular statics simulations show that there is strong attraction between the hydrogen atom and these grain boundaries in V, which implies that the role of grain boundaries is to act as trap sites rather than to provide fast diffusion paths of hydrogen atoms in V.
URI
http://pubs.kist.re.kr/handle/201004/46314
ISSN
15989623
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KIST Publication > Article
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