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Heat Capacity and GrAuneisen Parameter for GaN with Zinc-Blende Structure
Xiao-wei Sun*1,2, Zi-jiang Liu2,3, Ting Song4, Xiao-bin Liu5, Cheng-wei Wang4, Qi-feng Chen*6
1.School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;2.Department of Physics, Lanzhou City Universiy, Lanzhou 730070, China;3.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics of China, Mianyang 621900, China 741000, China;4.College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;5.School of Mathematics & Physics and Information Science, Tianshui Normal University, Tianshui 741000, China;6.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics of China, Mianyang 621900, China
Abstract:
A shell model molecular dynamics method is used to investigate the behavior of the pressure-volume relationship, heat capacities at constant pressure and constant volume, Gr?uneisen parameter for GaN with zinc-blende cubic structure at high pressures and high temperatures. The interactions between Ga-Ga, Ga-N, and N-N are described with polarizable potential models which have assigned two different partially ionic charges to Ga and N by taking into account of the ionic character of GaN. It is shown that the calculated thermodynamic parameters at ambient condition are in good agreement with the available theoretical results. Compared with the results from first-principles calculations, the discrepancy of constant-volumeheat capacity at lower temperature may be explained well with different approximation mechanisms. The properties of GaN with zinc-blende structure are summarized in the temperature range of 300-2000 K andpressure up to 40 GPa.
Key words:  Heat capacity, GrAuneisen parameter, GaN, Molecular dynamics simulation
FundProject:
闪锌矿相GaN热容和格林爱森参数
孙小伟*,刘子江,宋婷,刘晓斌,王成伟,陈其峰*
1.兰州交通大学数理学院,兰州 730070;2.兰州城市学院物理系,兰州 730070;3.中国工程物理研究院冲击波物理与爆轰物理实验室,绵阳 621900;4.西北师范大学物理与电子工程学院,兰州 730070;5.天水师范学院数理与信息科学学院,天水 741000
摘要:
利用壳层模型分子动力学方法,在高温高压条件下对闪锌矿相GaN的压力体积关系、定压和定容热容及格林爱森参数进行了比较研究,其中Ga-Ga、Ga-N和N-N三组离子对间的相互作用通过极化势模型来描述,即出于对半导体材料GaN离子特性的考虑而分别给予Ga离子和N离子以两组不同大小的电荷.结果表明计算得到的环境条件下的热力学参数和最近的其他理论结果吻合,同第一性原理计算结果比较,定容热容在低温下的差别可以用来解释不同方法所采用的不同近似机制.最后在300?2000 K和0?40 GPa条件下,对闪锌矿相GaN的物理特性做了总结.
关键词:  热容,格林爱森参数,GaN,分子动力学模型
DOI:10.1088/1674-0068/20/03/233-236
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