A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2011; you can also visit the original URL.
The file type is
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algorithm has been developed to simulate H diffusion in materials by our group, it is often not computationally feasible for large-scale models on a conventional single system. We thus gridify the NEB+MD/QM algorithm on the top of an integrated framework developed by our group. A two days simulation on H diffusion in aluminadoi:10.1109/ccgrid.2009.33 dblp:conf/ccgrid/SongTTNOS09 fatcat:wv42loysmjewncpazqbp5jnbwu