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About this Abstract
Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys IV
Presentation Title Modeling Alloy Thermodynamics for Systems with Large Lattice Distortion
Author(s) Kang Wang, Yuanchen Gao, Du Cheng, Bi-Cheng Zhou
On-Site Speaker (Planned) Bi-Cheng Zhou
Abstract Scope In this talk, I will discuss popular computational methods which can model alloy thermodynamics for systems with large lattice distortion. Out of these methods, the mixed-space cluster expansion (MSCE) approach will be highlighted. MSCE is a first-principles method to simultaneously model configuration-dependent short-ranged chemical and long-ranged strain interactions in alloy thermodynamics. In our recent 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 energy parameterization even for structures with large 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.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, ICME

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