Research Papers
Effective Interatomic Potentials Based on The First-Principles Material Database
Authors:
T Yamamoto ,
Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, Chiba 274-8510, Japan
S Ohnishi,
Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, Chiba 274-8510, Japan
Y Chen,
School of Engineering, The University of Tokyo, Hongo 1-3-7, Bunkyo-ku, Tokyo 113-8656, Japan
S Iwata
Graduate School of Frontier Sciences, The University of Tokyo, Hongo 1-3-7, Bunkyo-ku, Tokyo 113-8656, Japan
Abstract
Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferable than other existing potential models. We further discuss how the first-principles material database should be organized for generation of additional potential.
How to Cite:
Yamamoto, T., Ohnishi, S., Chen, Y. and Iwata, S., 2009. Effective Interatomic Potentials Based on The First-Principles Material Database. Data Science Journal, 8, pp.62–69. DOI: http://doi.org/10.2481/dsj.007-051
Published on
24 Apr 2009.
Peer Reviewed
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