MOLECULAR DYNAMICS SIMULATION OF THE STRUCTURAL AND PHYSICAL PROPERTIES OF THE FOUR POLYMORPHS OF TiO2

被引：401
|
作者：
Matsui, Masanori [1 ]
Akaogi, Masaki [2 ]
机构：
[1] Kanazawa Med Univ, Chem Lab, Uchinada, Ishikawa 92002, Japan
[2] Gakushuin Univ, Dept Chem, Fac Sci, Toshima Ku, Tokyo 171, Japan
来源：
MOLECULAR SIMULATION | 1991年 / 6卷 / 4-6期
关键词：
Molecular dynamics; titanium (IV) oxide; polymorph; crystal structure; volume compressibility; thermal expansivity;
D O I：
10.1080/08927029108022432
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 structural and physical properties of the four TiO2 polymorphs [rutile, anatase, brookite and TiO2 II (alpha-PbO2 structure)] have been calculated by means of molecular dynamics simulation with quantum corrections. The potential model used is composed of the pairwise additive Coulomb, dispersion and repulsion interactions. Energy parameters were determined to reproduce the observed crystal structures of rutile, anatase and brookite, and the measured elastic constants of rutile. Overall, the simulation is successful in reproducing a wide range of properties of the four polymorphs, including the crystal structures, volume compressibilities, volume thermal expansivities, and enthalpy relationships between them.
引用
收藏
页码：239 / 244
页数：6
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