论文标题
选择用于计算高阶弹性常数的应变和拟合方案
Selection of strain and fitting schemes for calculating higher-order elastic constants
论文作者
论文摘要
提出了选择应变和拟合方案的标准，以更有效，稳健，准确地计算高阶弹性常数。正如Diamond的三阶弹性常数（TOEC）所证明的那样，所提出的方法比现有方法快3-5倍，并且扩大了正确TOEC的应变范围。此外，我们的结果提供了证据证明了先前由高阶效应引起的某些实验的不准确性，并且解决了实验和几种不同理论方法之间的差异。最后，我们给出了钻石的推荐TOEC值。
Criteria of selecting strain and fitting schemes are proposed for the calculation of higher-order elastic constants more efficiently, robustly and accurately. As demonstrated by the third-order elastic constants (TOECs) of diamond, the proposed method is 3-5 times faster than existing methods, and the range of strain for getting correct TOECs is expanded. In addition, our result provides an evidence for the inaccuracy of some previous experiments caused by higher-order effect, and the difference among experiments and several different theoretical methods is resolved. Finally, we give the recommend TOECs values for diamond.
