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About this Abstract
Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title A Finite-Temperature Atomistic Framework for Mass Transport in Metallic Alloys
Author(s) Shashank Saxena, Prateek Gupta, Dennis Michael Kochmann
On-Site Speaker (Planned) Shashank Saxena
Abstract Scope Accurate prediction of long-term diffusion in metallic alloys requires bridging atomic-vibration and diffusion timescales, a formidable challenge. We present a computational framework achieving this from an interatomic potential, without continuum assumptions. The method combines Gaussian phase packets (GPP) for finite-temperature atomic relaxation with harmonic transition state theory, using nudged elastic band (NEB) calculations to obtain transition rates. A staggered scheme alternates master-equation concentration updates with GPP relaxation, enabling diffusion simulations at realistic timescales. For dilute alloys, the framework reproduces copper self-diffusion coefficients against experiment and magnesium segregation to a stacking fault and grain boundary in aluminum, matching Langmuir-McLean isotherms across timescales from seconds to years. For non-dilute alloys, we derive a reduced-order Markovian interdiffusion model, an atomistic analog of Darken's equations, validated against Cu/α-brass interdiffusion and reproducing Kirkendall marker kinetics. This framework enables atomistic simulation of non-equilibrium mass transport and microstructural evolution from first principles.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Computational Materials Science & Engineering, Other

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