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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Understanding Diffusion Processes in a Multicomponent Alloy Using a Variational Approach
Author(s) Dallas R. Trinkle, Soham Chattopadhyay
On-Site Speaker (Planned) Dallas R. Trinkle
Abstract Scope The diffusivity of multicomponent or high-entropy alloys helps determine the ultimate range of stability of their solid solution phase. Computing the diffusivity of multicomponent alloys presents a challenge to sample the state space accurately and adequately while determining the transport coefficients. The large number of components suggests a density-functional theory-based approach, but the large state space makes kinetic Monte Carlo unattractive. Here, we use a variational method for the transport coefficients combined with machine learning to minimize the diffusivity. We can extract a distribution of diffusion contributions, see sluggish diffusion for the fastest species change with temperature, and even construct a new analytic form for the diffusivity with temperature. This novel approach provides both quantitatively accurate estimates of diffusion for significantly less effort, and a qualitative understanding of diffusivity in a complex system, making it useful for a wide variety of new problems in mass transport.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, High-Entropy Alloys

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