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

doi:10.1063/1.5012294

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

理工学術院総合研究所

研究成果: Conference contribution

3 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	https://doi.org/10.1063/1.5012294
出版ステータス	Published - 2017 11月 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月 21 → 2017 4月 25

出版物シリーズ

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

Other

Other	International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
国/地域	Greece
City	Thessaloniki
Period	17/4/21 → 17/4/25

ASJC Scopus subject areas

物理学および天文学（全般）

文献へのアクセス

10.1063/1.5012294

他のファイルとリンク

フィンガープリント

「Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル

Hutama, A. S., Nishimura, Y., Chou, C. P., & Irle, S. (2017). Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm. In T. E. Simos, T. E. Simos, T. E. Simos, T. Monovasilis, & Z. Kalogiratou (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 記事 030015 (AIP Conference Proceedings; Vol. 1906). American Institute of Physics Inc.. https://doi.org/10.1063/1.5012294

Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm. / Hutama, Aulia S.; Nishimura, Yoshifumi; Chou, Chien Pin その他.
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. ed. / Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Theodore Monovasilis; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. 030015 (AIP Conference Proceedings; Vol. 1906).

研究成果: Conference contribution

Hutama, AS, Nishimura, Y, Chou, CP & Irle, S 2017, Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm. in TE Simos, TE Simos, TE Simos, T Monovasilis & Z Kalogiratou (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017., 030015, AIP Conference Proceedings, vol. 1906, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017, Thessaloniki, Greece, 17/4/21. https://doi.org/10.1063/1.5012294

Hutama AS, Nishimura Y, Chou CP, Irle S. Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm. In Simos TE, Simos TE, Simos TE, Monovasilis T, Kalogiratou Z, editors, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. American Institute of Physics Inc. 2017. 030015. (AIP Conference Proceedings). doi: 10.1063/1.5012294

Hutama, Aulia S. ; Nishimura, Yoshifumi ; Chou, Chien Pin その他. / Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm. Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. editor / Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Theodore Monovasilis ; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. (AIP Conference Proceedings).

@inproceedings{3dc28ac4dd9a46d6b271dbe1f4176426,

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

abstract = "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.",

author = "Hutama, {Aulia S.} and Yoshifumi Nishimura and Chou, {Chien Pin} and Stephan Irle",

note = "Publisher Copyright: {\textcopyright} 2017 Author(s).; International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 ; Conference date: 21-04-2017 Through 25-04-2017",

year = "2017",

month = nov,

day = "28",

doi = "10.1063/1.5012294",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Theodore Monovasilis and Zacharoula Kalogiratou",

booktitle = "Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017",

}

TY - GEN

T1 - Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm

AU - Hutama, Aulia S.

AU - Nishimura, Yoshifumi

AU - Chou, Chien Pin

AU - Irle, Stephan

PY - 2017/11/28

Y1 - 2017/11/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85038833926&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85038833926&partnerID=8YFLogxK

U2 - 10.1063/1.5012294

DO - 10.1063/1.5012294

M3 - Conference contribution

AN - SCOPUS:85038833926

T3 - AIP Conference Proceedings

BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017

A2 - Simos, Theodore E.

A2 - Monovasilis, Theodore

A2 - Kalogiratou, Zacharoula

PB - American Institute of Physics Inc.

T2 - International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017

Y2 - 21 April 2017 through 25 April 2017

ER -