Generation of Realistic Amorphous Al2O3 And ZrO2 Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations

被引：24

作者：

Chagarov, Evgueni A. ^{[1
]}

Kummel, Andrew C. ^{[1
]}

机构：

[1] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA

来源：

SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES | 2008年 / 16卷 / 10期

关键词：

D O I：

10.1149/1.2986837

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Realistic amorphous samples of a-Al2O3 and a-ZrO2 were generated by a hybrid classical and density functional theory (DFT) "melt and quench" molecular dynamics approach. The generated samples demonstrated good correlation with reference experimental and Simulated properties.

引用

页码：773 / 785

页数：13

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