Generalization of the mixed-space cluster expansion method for arbitrary lattices

作     者：Kang Wang Du Cheng Bi-Cheng Zhou 

作者机构：Department of Materials Science and EngineeringUniversity of VirginiaCharlottesvilleVA 22904USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：1598-1608页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0701[理学-数学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：This work is supported by the U.S.National Science Foundation(NSF)DMREF grant CMMI-1921926 the start-up funds of the University of Virginia This work also used the Extreme Science and Engineering Discovery Environment(XSEDE)resources,which is supported by NSF grant number ACI-1548562 via the Stampede2 supercomputer at the Texas Advanced Computing Center through allocation TG-MAT200016 

主　　题：alloy cluster expansion 

摘      要：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 ***,the previously reported MSCE method is limited to binary alloys with cubic crystal symmetry on a single *** 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 *** generalized approach is then demonstrated in a hypothetical HCP system and Mg-Zn *** current MSCE can significantly improve the accuracy of the energy parameterization and account for all the fully relaxed structures regardless of lattice *** 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.