Abstract
AbstractMixed-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.
Funder
National Science Foundation
University of Virginia startup funds
Publisher
Springer Science and Business Media LLC
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation
Reference60 articles.
1. Khachaturyan, A. G. Theory of Structural Transformations in Solids. (Dover Publications, 1983).
2. Ducastelle, F. Order and phase stability in alloys. Interat. Potential Struct. Stab. 114, 133–142 (1993).
3. Zunger, A. First-principles statistical mechanics of semiconductor alloys and intermetallic compounds. In Statics and Dynamics of Alloy Phase Transformations 361–419 (1994).
4. de Fontaine, D. Cluster approach to order-disorder transformation in alloys. Solid State Phys. 47, 33–176 (1994).
5. Van de Walle, A. & Ceder, G. The effect of lattice vibrations on substitutional alloy thermodynamics. Rev. Mod. Phys. 74, 11–45 (2002).