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.