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高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究
引用本文:孙小伟,褚衍东,刘子江,刘玉孝,王成伟,刘维民. 高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究[J]. 物理学报, 2005, 54(12): 5830-5836
作者姓名:孙小伟  褚衍东  刘子江  刘玉孝  王成伟  刘维民
作者单位:(1)兰州交通大学数理学院,兰州 730070; (2)兰州师范高等专科学校物理系,兰州 730070; (3)西北师范大学物理与电子工程学院,兰州 730070; (4)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
基金项目:中国工程物理研究院冲击波物理与爆轰物理实验室基金(批准号: 51478030203ZW0902)、甘肃省自然科学基金(批准号: 3ZS051-A25-027)和甘肃省教育厅科研基金(批准号: 0410-01)资助的课题.
摘    要:利用分子动力学方法和Buckingham经验势模型对重要半导体材料GaN立方闪锌矿相的晶格常数、相变压力(从闪锌矿到岩盐结构)、热膨胀、等温体模量、定压热容等结构和热力学特性在300—3000K的温度范围和0—65GPa的压力范围内进行了研究.研究表明,闪锌矿相GaN常态下的结构和热力学参数的模拟结果与实验数据及其他理论结果相符.同时在所选作用势模型可靠性检验的基础上,对等温体模量、定压热容诸非谐性参量在高温高压下的热力学行为进行了预测.所得结果在材料科学等领域的研究中具有一定的应用背景和参考价值.关键词:GaNBuckingham势分子动力学模拟高温高压

关 键 词:GaN  Buckingham势  分子动力学模拟  高温高压
文章编号:1000-3290/2005/54(12)/5830-07
收稿时间:2005-03-24
修稿时间:2005-09-09

Molecular dynamics study on the structural and thermodynamic properties of the zinc-blende phase of GaN at high pressures and high temperatures
Sun Xiao-Wei,Chu Yan-Dong,Liu Zi-Jiang,Liu Yu-Xiao,Wang Cheng-Wei,Liu Wei-Min. Molecular dynamics study on the structural and thermodynamic properties of the zinc-blende phase of GaN at high pressures and high temperatures[J]. Acta Physica Sinica, 2005, 54(12): 5830-5836
Authors:Sun Xiao-Wei  Chu Yan-Dong  Liu Zi-Jiang  Liu Yu-Xiao  Wang Cheng-Wei  Liu Wei-Min
Affiliation:1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China; 2.Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; 3. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China ; 4. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730070, China
Abstract:The structural and thermodynamic properties of zinc-blende phase of GaN have been investigated systematically using the molecular dynamics method with Buckingham potential model. These properties including lattice constant, phase transition pressure (from the zinc-blende to the rock-salt structure), thermal expansion, isothermal bulk modulus, and heat capacity at constant pressure were calculated in a wide range of temperatures (300—3000K) and pressures (0—65GPa). The structural and thermodynamic parameters obtained under normal state are found to be in good agreement with the existing experimental and theoretical results. Meanwhile, some thermodynamic parameters such as isothermal bulk modulus and heat capacity at constant pressure have been predicted at elevated temperatures and high pressures based on the reliable potential model. The simulated results are of fundamental importance in material science.
Keywords:GaN   Buckingham potential   molecular dynamics simulation   high pressures and high temperatures
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