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  • 标题:Effective Interatomic Potentials Based on The First-Principles Material Database
  • 作者:T Yamamoto ; S Ohnishi ; Y Chen
  • 期刊名称:Data Science Journal
  • 电子版ISSN:1683-1470
  • 出版年度:2015
  • 卷号:8
  • DOI:10.2481/dsj.007-051
  • 语种:English
  • 出版社:Ubiquity Press
  • 摘要: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.
  • 关键词:Interatomic potentials; Force-matching method; First-principles calculations; Material database; Molecular dynamics
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