Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm

Aulia S. Hutama, Yoshifumi Nishimura, Chien Pin Chou, Stephan Irle*

*この研究の対応する著者

研究成果: Conference contribution

2 被引用数 (Scopus)

抄録

We report the preliminary results of the development of density-functional tight-binding (DFTB) repulsive potentials for the Zr - O element pair. The repulsive potentials were created using a computer code based on the particle swarm optimization. The potentials were tested on a set of systems for high temperature phases of bulk ZrO2, namely cubic and tetragonal. The potential sets were primarily developed for simulation of zirconia phase transitions at elevated temperatures.

本文言語English
ホスト出版物のタイトルProceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
編集者Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
出版社American Institute of Physics Inc.
ISBN(電子版)9780735415966
DOI
出版ステータスPublished - 2017 11 28
イベントInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, Greece
継続期間: 2017 4 212017 4 25

出版物シリーズ

名前AIP Conference Proceedings
1906
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
国/地域Greece
CityThessaloniki
Period17/4/2117/4/25

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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