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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...
The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces ((100), (110) and (111)) at room temperature. The results show that the oxide film growth kinetics is independent of the crystallographic orientation under the present conditions. Beyond a transition...
A highly efficient space-time multiresolution algorithm has been developed to carry out large-scale molecular dynamics (MD) simulations for systems with long-range Coulomb and three-body covalent interactions. The algorithm combines the fast multipole and reduced cell multipole methods, and multiple time-step approach. The multiresolution algorithm has been implemented on the 512 node Touchstone Delta...
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