快速非简谐自由能方法及其在ZrC空位中的应用
A fast anharmonic free energy method with an application to vacancies in ZrC
摘要：
我们提出了一种方法来计算非谐部分的体积应变和温度依赖的自由能的晶体。该方法在精度和计算效率之间取得了有效的平衡，在密度泛函理论的水平上显示出$\times10$对可比自由能方法的加速，平均误差小于1 meV/atom。作为示范，我们作出新的预测的热力学亚化学计量比ZrC $_x$，包括空位浓度和热容量。
英文摘要：
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$ speed-up on comparable free energy approaches at the level of density functional theory, with average errors less than 1 meV/atom. As a demonstration we make new predictions on the thermodynamics of substoichiometric ZrC$_x$, including vacancy concentration and heat capacity.
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