Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K

被引：52

作者：

Arima, T ^{[1
]}

Fukuyo, K ^{[1
]}

Idemitsu, K ^{[1
]}

Inagaki, Y ^{[1
]}

机构：

[1] Kyushu Univ, Inst Environm Syst, Fukuoka 8128581, Japan

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2004年 / 113卷 / 1-3期

关键词：

molecular dynamics simulation; yttria-stabilized zirconia; self-diffusion coefficient; heat capacity;

D O I：

10.1016/j.molliq.2004.02.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：67 / 73

页数：7

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