Effective Interatomic Potentials Based on The First-Principles Material Database
By: T Yamamoto, S Ohnishi, Y Chen and S Iwata
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.
DOI: https://doi.org/10.2481/dsj.007-051 | Journal eISSN: 1683-1470
Language: English
Page range: 62 - 69
Published on: Apr 24, 2009
Published by: Ubiquity Press
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year
Keywords:
© 2009 T Yamamoto, S Ohnishi, Y Chen, S Iwata, published by Ubiquity Press
This work is licensed under the Creative Commons Attribution 4.0 License.