Molecular Dynamics Simulation of Rutile TiO2 and Potassium Hexatitanate （K2Ti6O13）Crystal

• 作 者: 朱宇 王俊 陆小华 王延儒 时钧
• 机 构: DepartmentofChemicalEngineering
• 出 处: 中国化学工程学报：英文版
• 发表日期: 2003年2期
• 关键词: 氧化钛 金红石 六钛酸钾晶体 分子动力学模拟 molecular dynamics molecular simulation titanium dioxid
• 基金项目: Supported by the Natural Science Foundation of Jiangsu Province(BK97124),,the Outstanding Youth Fund of National Natural Science Foundation of China(No.29925616),,and the National Natural Science Foun

This paper presents the results of molecular dynamics (MD)simulation on the rutile titanium dioxide and potassium hexatitanate (K2O6TiO2 or K2Ti6O13) crystal,The interaction of atoms is described by two-body central force interatomic potential ,which inlu