Generalization of the mixed-space cluster expansion method for arbitrary lattices
Generalization of the mixed-space cluster expansion method for arbitrary lattices
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DOI：
10.1038/s41524-023-01029-0
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发表时间：
2023-05
影响因子：
9.7
通讯作者：
Kang Wang;D. Cheng;B. Zhou
中科院分区：
文献类型：
--
作者：
Kang Wang;D. Cheng;B. Zhou
混合空间团簇展开（Mixed-space cluster expansion，MSE）是一种同时模拟合金热力学中与构型相关的短程化学相互作用和长程应变相互作用的第一性原理方法，已成功应用于FCC和BCC二元合金。然而，以前报道的MCE方法仅限于在一个单一的子晶格上的立方晶体对称的二元合金。在目前的工作中，MSCE是广义系统与多个子晶格制定兼容的倒易空间相互作用，并结合晶体对称性不可知的算法计算组分应变能。这种广义的方法，然后证明在一个假设的HCP系统和Mg-Zn合金。目前的MSEC可以显着提高能量参数化的准确性，并考虑到所有的完全弛豫结构，而不管晶格畸变。广义的MSCE方法使它能够同时分析的短期和长期的配置依赖于相互作用的晶体材料与任意晶格的典型的第一性原理方法的准确性。
Mixed-space cluster expansion (MSCE), a first-principles method to simultaneously model the configuration-dependent short-ranged chemical and long-ranged strain interactions in alloy thermodynamics, has been successfully applied to binary FCC and BCC alloys. However, the previously reported MSCE method is limited to binary alloys with cubic crystal symmetry on a single sublattice. In the current work, MSCE is generalized to systems with multiple sublattices by formulating compatible reciprocal space interactions and combined with a crystal-symmetry-agnostic algorithm for the calculation of constituent strain energy. This generalized approach is then demonstrated in a hypothetical HCP system and Mg-Zn alloys. The current MSCE can significantly improve the accuracy of the energy parameterization and account for all the fully relaxed structures regardless of lattice distortion. The generalized MSCE method makes it possible to simultaneously analyze the short- and long-ranged configuration-dependent interactions in crystalline materials with arbitrary lattices with the accuracy of typical first-principles methods.