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In this 83-minute talk, Dr. Chris Woodgate presents a computationally efficient modeling approach for studying phase stability in multicomponent high-entropy alloy systems. Explore how atomic-scale chemical fluctuations can be represented as 'concentration waves' to describe various ordered and segregated structures. Learn about the methodology that begins with calculating electronic structure and internal energy of disordered solid solutions using the coherent potential approximation (CPA) and Korringa-Kohn-Rostoker (KKR) formulation of density functional theory (DFT). Discover how perturbative analysis of alloy free energy helps assess the energetic cost of fluctuations, enabling phase transition inference through Landau-type theory and recovery of atom-atom effective pair interactions for atomistic simulations. Examine case studies on prototypical high-entropy alloys that demonstrate how this approach captures phase behavior while providing insights into electronic and sometimes magnetic origins of atomic ordering tendencies. The presentation includes references to six published works and offers downloadable slides for further study.
