Molecular dynamics simulation of rutile TiO2 and potassium hexatitanate (K2Ti6O13) crystal

被引：0

作者：

Zhu, Y ^{[1
]}

Wang, J ^{[1
]}

Lu, XH ^{[1
]}

Wang, YR ^{[1
]}

Shi, J ^{[1
]}

机构：

[1] Nanjing Inst Chem Technol, Dept Chem Engn, Nanjing 210009, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL ENGINEERING | 2003年 / 11卷 / 02期

关键词：

molecular dynamics; molecular simulation; titanium dioxide; rutile; potassium hexatitanate;

D O I：

暂无

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K(2)O(.)6TiO(2) or K2Ti6O13) crystal. The interaction of atoms is described by two-body central force interatomic potential, which includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type potential. The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature. The present MD simulation also gives several physical properties, including volume thermal expansivity and elastic bulk modulus.

引用

页码：170 / 174

页数：5

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