论文标题
使用胡克定律对高压弹性常数的直接计算：金属RU的原型
Straightforward computation of high-pressure elastic constants using Hooke's law: A prototype of metal Ru
论文作者
论文摘要
在本文中，我们对两种弹性常数计算方法的准确性进行了系统的比较研究，并结合了密度功能理论（DFT），应力 - 应变方法和能量应变方法。我们以金属RU为原型，以比较我们当前的应力应变方法与其他人的先前能量应变结果计算的高压弹性常数。尽管这两种方法对RU产生的高压弹性常数几乎相同，但我们的应力应变方法直接基于Hooke的弹性理论定律，非常简单且易于实现。但是，由于压力影响总能量，能量应变方法需要复杂的压力校正。各种晶体系统具有各种压力校正方法。因此，优选应力应变方法来计算材料的高压弹性常数。此外，我们分析了弹性模量，弹性各向异性，声速，ru的Debye温度的变化。
In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress-strain method and the energy-strain method. We took metal Ru as a prototype to compare its high-pressure elastic constants calculated by our present stress-strain method with the previous energy-strain results by others. Although the two methods yielded almost the same accuracy of high-pressure elastic constants for Ru, our stress-strain method directly based on the Hooke's law of elasticity theory is much straightforward and simple to implement. However, the energy-strain method needs complicated pressure corrections because of the pressure effects on the total energy. Various crystal systems have various pressure correction methods. Hence, the stress-strain method is preferred to calculate the high-pressure elastic constants of materials. Furthermore, we analyzed the variations of the elastic moduli, elastic anisotropy, sound velocities, Debye temperature of Ru with pressure.
