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Simulated Equations of State of ZnO with Rocksalt Phase at High Temperature and High Pressure
Yu-xiao Liu1, Xiao-wei Sun2, Ting Song1, Cheng-wei Wang*1,3
1.College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;2.School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;3.State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy ofScience, Lanzhou 730000, China
Abstract:
The equation of state of ZnO with rocksalt phase under high pressure and high temperature was calculated by using the molecular dynamics method with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction. It was shown that molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of the rocksalt phase of ZnO over a wide range of temperatures and pressures. The simulated P-V -T data matched experimental results up to 10.4 GPa and 1273 K. In addition, the linear thermal expansion coe±cient, isothermal bulk modulus and its pressure derivative were also calculated and compared with available experimental data and the latest theoretical results at ambient condition. At extended temperature and pressure ranges, the P-V -T relationship, linear thermal expansion coe±cient, and isothermal bulk modulus were predicted up to 2273 K and 50 GPa. The detailed knowledge of thermodynamic behavior and equations of state at extreme conditions are of fundamental importance to the understanding of the physical properties of ZnO.
Key words:  Equation of state, ZnO, Molecular dynamics simulation, Pair potentials
FundProject:This work was supported by the `Qing Lan' Talent Engineering Funds by Lanzhou Jiaotong University (No.QL-06-22A), the Foundation of Northwest Normal University (No.NWNU-KJCXGC-214), and the Natural Science Foundation of Gansu Province of China (No.3ZX062-B25-010)
附件
岩盐结构氧化锌物态方程的分子动力学模拟
刘玉孝 1, 孙小伟 2, 宋婷 1, 王成伟*1,3
1.西北师范大学物理与电子工程学院, 兰州730070;2.兰州交通大学数理与软件工程学院, 兰州730070;3.中国科学院兰州化学物理研究所固体润滑国家重点实验室,兰州730070
摘要:
利用分子动力学方法和有效经验对势模型对ZnO岩盐结构高温高压下的物态方程进行了研究, 发现分子动力学方法得到的ZnO岩盐结构的摩尔体积(300?1273 K,3.2?10.4 GPa)和实验结果吻合;另外,基于经验势模型的可靠性预测了1373?2273 K和0? 50 GPa的ZnO岩盐结构的P-V -T关系,并利用相应的热力学公式拟合得到了ZnO岩盐结构常态下的线性热膨胀系数、等温体模量及其对压力的一阶导数等重要的热力学参量.
关键词:  物态方程,氧化锌,分子动力学模拟,对势
DOI:10.1360/cjcp2007.20(2).161.6
分类号: