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.

Attached Files
Name Description MIMEType Size Downloads

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
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
Open Access Checking
GTP Research
Connect to link resolver
 
Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved.

Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 0 times in TR Web of Science
Scopus Citation Count Cited 0 times in Scopus
Google Scholar Search Google Scholar
Access Statistics: 27 Abstract Views, 0 File Downloads  -  Detailed Statistics
Created: Thu, 11 Jul 2019, 09:46:26 EST

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.