高压下单晶金属铜的弹性和热力学性质计算研究  

Elastic and Thermodynamic Properties of the Single-crystal Copper Under High Pressure

作　　者：王俊杰[1] 李新宇[1] 崔新林[1] 

机构地区：[1]山西大学理论物理研究所,山西太原030006

出　　处：《山西大学学报（自然科学版）》2013年第4期574-578,共5页Journal of Shanxi University(Natural Science Edition)

基　　金：国家基础科学人才培养基金(J1103210)

摘　　要：利用经典分子动力学模拟方法,对单晶铜在高压下的弹性和热力学性质进行了计算研究,计算结果表明,金属铜的弹性常数随压力的增大而增大,与压强基本呈现线性关系;另外计算了不同压力下的体弹模量、剪切模量、德拜温度等热力学参量,并与已有的实验数据进行对比,二者符合的很好.The elastic and thermodynamic properties of the single-crystal copper at high pressure was per- formed by the classical molecular dynamics simulation method. The results show that the elastic constant of copper increase with the pressure and appear basic linear relationship. Moreover, the basic thermodynamic parameters of the shear modulus, bulk modulus and debye temperature, etc. were calculated separately un- der different pressures,the resulsts were in excellent agreement with the available experimental data.

关 键 词：分子动力学 弹性常数 体弹模量 剪切模量 德拜温度 

分 类 号：O469[理学—凝聚态物理]