Effective interatomic potentials based on the first principles material database

Yamamoto, T., Ohnishi, S., Chen, Y. and Iwata, S. 2009, Effective interatomic potentials based on the first principles material database, Data science journal, vol. 8, pp. 62-69, doi: 10.2481/dsj.007-051.

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Title Effective interatomic potentials based on the first principles material database
Author(s) Yamamoto, T.
Ohnishi, S.
Chen, Y.ORCID iD for Chen, Y. orcid.org/0000-0002-7322-2224
Iwata, S.
Journal name Data science journal
Volume number 8
Start page 62
End page 69
Total pages 8
Publisher Ubiquity Press
Place of publication London, Eng.
Publication date 2009-05-20
ISSN 1683-1470
Summary 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.
Language eng
DOI 10.2481/dsj.007-051
Indigenous content off
Field of Research 0804 Data Format
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2009, The Authors
Persistent URL http://hdl.handle.net/10536/DRO/DU:30125463

Document type: Journal Article
Collections: Institute for Frontier Materials
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