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| ZnO岩盐结构熔化特性的分子动力学模拟 | |
| 引用本文： | 陈志雄,李德华,郭媛.ZnO岩盐结构熔化特性的分子动力学模拟[J].四川师范大学学报(自然科学版),2006,29(3):344-347. |
| 作者姓名： | 陈志雄 李德华 郭媛 |
| 作者单位： | 1. 兰州大学第一医院,信息中心,甘肃,兰州,730000 2. 四川师范大学,学报(自然科学版)编辑部,四川,成都,610066 3. 兰州城市学院,数学系,甘肃,兰州,710070 |
| 基金项目： | 国家自然科学基金;甘肃省教育厅科研项目;四川省教育厅自然科学基金 |
| 摘 要： | 利用分子动力学方法和经验势模型对岩盐结构ZnO高压下的熔化特性进行了研究．对ZnO闪锌矿结构常压下的熔化进行模拟，发现存在过热熔化现象，通过与实验比较得到其过热48％的结论，然后利用该结论修正得到了ZnO岩盐结构0-50GPa的高压熔化相图．其中岩盐结构ZnO高压熔化曲线在压力低于7GPa时和由Lindemann熔化方程得到的结果符合很好． |
| 关 键 词： | 熔化 热膨胀 分子动力学模拟 |
| 文章编号： | 1001-8395（2006）03-0344-04 |
| 收稿时间： | 2005-09-21 |
| 修稿时间： | 2005年9月21日 |
Molecular Dynamics Simulation for Melting Properties of the Rocksalt Structure of ZnO |
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| CHEN Zhi-xiong,LI De-hua,GUO Yuan.Molecular Dynamics Simulation for Melting Properties of the Rocksalt Structure of ZnO[J].Journal of Sichuan Normal University(Natural Science),2006,29(3):344-347. | |
| Authors: | CHEN Zhi-xiong LI De-hua GUO Yuan |
| Institution: | 1. Information Centre, First Hospital of Lanzhou University, Lanzhou 730000, Gansu ; 2. Editorial Office, Journal of Sichuan Normal University (Natural Science |
| Abstract: | The empirical potential has been employed to simulate the melting of the rocksalt structure of ZnO at high pressure with the molecular dynamics(MD) method.The melting of ZnO with zinc-blende structure is simulated at normal pressure by MD method,which indicates that there exist superheating melting phenomena.The degree of superheating was 48% compared with experimental data(2 248 K.) According to the result of superheating of ZnO with zinc-blende structure,this paper has modified the melting temperatures and phase diagrams of the rock-salt structure of ZnO in the pressure range of 0-50 GPa.The melting curve of the rock-salt structure of ZnO from MD calculations is in good agreement with the result obtained from Lindemann melting equation at the pressure below 7 GPa. |
| Keywords: | ZnO |
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