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

作　　者：Kang Wang Du Cheng Bi-Cheng Zhou 

机构地区：[1]Department of Materials Science and Engineering,University of Virginia,Charlottesville,VA 22904,USA

出　　处：《npj Computational Materials》2023年第1期1598-1608,共11页计算材料学（英文）

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.

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 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.

关 键 词：alloy CLUSTER EXPANSION 

分 类 号：TG13[一般工业技术—材料科学与工程]