Molecular Dynamical Simulation of Ice Phase Transition： Ice Ih to High-Density Amorphous
Molecular Dynamical Simulation of Ice Phase Transition： Ice Ih to High-Density Amorphous作者机构：Department of Physics Ocean University of China Qingdao 266071
出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)
年 卷 期：2005年第22卷第12期
页 面：3203-3205页
核心收录：
学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学]
基 金：Supported by the National Natural Science Foundation of China under Grant Nos 10274034 and 10474085
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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