Shim, Jae-Hyeok Ko, Won-Seok Suh, Jin-Yoo Lee, Young-Su Lee, Byeong-Joo 2024-01-20T11:03:53Z 2024-01-20T11:03:53Z 2021-09-05 2013-11 1598-9623 https://pubs.kist.re.kr/handle/201004/127474 Molecular dynamics simulations of hydrogen diffusion at I 3 pound and I 5 pound 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 I 3 pound 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. English KOREAN INST METALS MATERIALS H SYSTEM NICKEL PERMEATION DEUTERIUM TANTALUM NIOBIUM SIGMA-5 ALLOYS HEAT PD Atomistic simulation of hydrogen diffusion at tilt grain boundaries in vanadium Article 10.1007/s12540-013-6012-0 1 METALS AND MATERIALS INTERNATIONAL, v.19, no.6, pp.1221 - 1225 METALS AND MATERIALS INTERNATIONAL 19 6 1221 1225 scie scopus kci ART001818752 000327080600009 2-s2.0-84888422140 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Article H SYSTEM NICKEL PERMEATION DEUTERIUM TANTALUM NIOBIUM SIGMA-5 ALLOYS HEAT PD metals hydrogen grain boundary diffusion computer simulation