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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 languageEnglish
Title of host publicationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
PublisherAmerican Institute of Physics Inc.
Volume1906
ISBN (Electronic)9780735415966
DOIs
Publication statusPublished - 2017 Nov 28
EventInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, Greece
Duration: 2017 Apr 212017 Apr 25

Other

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

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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 Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 (Vol. 1906). [030015] American Institute of Physics Inc.. https://doi.org/10.1063/1.5012294