如何计算Hull distance

qiang

请问有人知道Hull distance 是如何计算的？

vaspkit

有问题先谷歌。Hull distance is calculated as the difference between the formation energy per atom of the alloy and the value of the convex hull at the composition ratio of the alloy. Hence, if the alloy under consideration is also the ground-state phase at zero temperature, it is part of the convex hull, and thus the hull distance is zero. A hull distance H > 0 means there is a combination of known competing phases that would lower the formation energy at zero temperature by H. 参考文献Phys. Rev. B 89, 134103 (2014), Chem. Mater. 20, 1798 (2008)和Comp. Mat. Sci. 50, 2295 (2011).

qiang

vaspkit 发表于 2021-12-25 11:12
有问题先谷歌。Hull distance is calculated as the difference between the formation energy per atom of ...

很是感谢，有看过一些关于Hull distance的计算，但是不太理解它是怎么算的：Ehd=形成能-Ehull