文章基本信息

标题：Effective Interatomic Potentials Based on The First-Principles Material Database
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作者：T Yamamoto ; S Ohnishi ; Y Chen 等
期刊名称：Archaeology International
电子版ISSN：2048-4194
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