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^*

^*Corresponding author for this work

Waseda Research Institute for Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

3 Citations (Scopus)

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.

Original language	English
Title of host publication	Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Editors	Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735415966
DOIs	https://doi.org/10.1063/1.5012294
Publication status	Published - 2017 Nov 28
Event	International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, Greece Duration: 2017 Apr 21 → 2017 Apr 25

Publication series

Name	AIP Conference Proceedings
Volume	1906
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

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

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1063/1.5012294

Cite this

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 Article 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 et al.
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).

Research output: Chapter in Book/Report/Conference proceeding › 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 et al. / 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).

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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.",

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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.

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

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