Effective interatomic potentials based on the first principles material database

T. Yamamoto, S. Ohnishi, Y. Chen, S. Iwata

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)62-69
Number of pages8
JournalData Science Journal
Volume8
DOIs
Publication statusPublished - 2009 May 20
Externally publishedYes

Keywords

  • First-principles calculations
  • Force-matching method
  • Interatomic potentials
  • Material database
  • Molecular dynamics

ASJC Scopus subject areas

  • Computer Science (miscellaneous)
  • Computer Science Applications

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