Development of Density-Functional Tight-Binding Repulsive Potentials for Bulk Zirconia using Particle Swarm Optimization Algorithm

被引：3
|
作者：
Hutama, Aulia S. [1 ,2 ]
Nishimura, Yoshifumi [3 ]
Chou, Chien-Pin [3 ]
Irle, Stephan [1 ,2 ]
机构：
[1] Nagoya Univ, Dept Chem, Grad Sch Sci, Nagoya, Aichi, Japan
[2] Nagoya Univ, Inst Transformat Biomol WPI ITbM, Nagoya, Aichi, Japan
[3] Waseda Univ, Res Inst Sci & Engn, Tokyo, Japan
来源：
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017) | 2017年 / 1906卷
关键词：
D O I：
10.1063/1.5012294
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
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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页数：4
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