Interatomic potential optimization to determine phase transitions in PbTiO3 based on phonon dispersion

被引：0

作者：

Tanaka, Kuniaki ^{[1
]}

Sakai, Yuki ^{[1
]}

Taniguchi, Shinji ^{[1
]}

Shimomai, Kenichi ^{[1
]}

Iwazaki, Yoshiki ^{[1
]}

机构：

[1] TAIYO YUDEN CO LTD, Res & Dev Lab, 5607-2 Nakamuroda, Takasaki, Gunma 3703347, Japan

来源：

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN | 2023年 / 131卷 / 07期

关键词：

Ferroelectric; Piezoelectric; Molecular dynamics simulation; Interatomic potential; KNbO3; PbTiO3; FERROELECTRICITY; SIMULATION;

D O I：

10.2109/jcersj2.22165

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

When exploring new ferroelectric materials computationally, it is necessary to consider the temperature depen-dence and physical properties of the structure. In the present study, we used a classical molecular dynamics simulation to investigate phase transitions during high-temperature annealing of KNbO3. The results revealed that a supercell larger than 8 & COPY; 8 & COPY; 8 is required to reproduce the phase transitions clearly. We also attempted to establish a method for obtaining the interatomic potential for any alloy composition. For PbTiO3, this was achieved using genetic algorithm fitting, and a phonon dispersion curve similar to that simulated by first-principles calculation was obtained.& COPY;2023 The Ceramic Society of Japan. All rights reserved.

引用

页码：252 / 257

页数：6

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