Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
J Phys Condens Matter. 2010 Jun 9;22(22):225404. doi: 10.1088/0953-8984/22/22/225404. Epub 2010 May 20.
A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni₃Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.
提出了一种计算有限温度下弹性弹性系数的第一性原理方法。它基于弹性弹性系数的温度依赖性主要源于体积随温度的变化的假设;它结合了 0 K 时弹性常数的第一性原理计算和热膨胀的第一性原理声子理论。该方法应用于从 0 K 到各自熔点的 Al、Cu、Ni、Mo、Ta、NiAl 和 Ni₃Al 的弹性常数，预测值与现有实验测量值之间具有极好的一致性。
