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

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

2 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 languageEnglish
Title of host publicationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
EditorsTheodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
PublisherAmerican Institute of Physics Inc.
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

Publication series

NameAIP Conference Proceedings
Volume1906
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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