| Molecular Dynamical Simulation of Ice Phase Transition： Ice Ih to High-Density Amorphous |
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| 作者姓名： | 董顺乐 王燕 |
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| 作者单位： | Department of Physics, Ocean University of China, Qingdao 266071 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 10274034 and 10474085. |
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| 摘 要： | ![]()
We put 5kbar and 12kbar on perfect ice Ih lattice at 77K and 180K. After 30000 simulation steps （in units of 10^-15 s）, high-density amorphous ice is formed. Four-site simple-pair potential TIP4P is used for molecular interactions and the rigid molecular model is employed. Phase transition processes are fitted by an exponential function, and different phase transition times τ are obtained from O-O radial distribution functions （366 and 359fs for 77K and 180K） and O-O-O angle distribution functions （126 and 116fs for 77K and 180K）.
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| 关 键 词： | 分子动力学模型 指数函数 相转变 冰 多态性 结构 |
| 收稿时间： | 2005-08-16 |
| 修稿时间： | 2005-08-16 |
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