Integrating thermodynamic and kinetic simulations within a CALPHAD framework for alloy design

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• Dr Yanheng Xie, CUED
• Friday 24 October 2025, 14:00-14:30
• Oatley 1 Meeting Room, Department of Engineering.

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The progress in alloy design has created a growing need for predictive models that connect thermodynamics, kinetics, and microstructure to understand the composition-process-structure-property (CPSP) relationships of alloys. This presentation introduces an integrated CALPHAD -based modelling framework that couples thermodynamics with kinetics to simulate microstructural evolution during phase transformations. The framework combines a Scheil model to describe non-equilibrium solidification and solute segregation with a mean-field precipitation model that captures the nucleation, growth, and coarsening of second phases. By coupling phase equilibria, diffusion, and interfacial thermodynamics, the model quantitatively predicts the evolution of precipitate size and distribution as a function of temperature and time, establishing a digital description of processes from solidification to heat treatment. This methodology provides a computational foundation for virtual process optimisation and digital alloy design. The framework can be readily applied to various processing routes, including rapid solidification, thermomechanical process, and additive manufacturing, supporting the development of high-performance structural materials. The established framework bridges computation and experiment, demonstrating how virtual alloy prototyping can support data-driven materials design and reduce experimental workload in intelligent manufacturing environments. ”

This talk is part of the Engineering - Mechanics and Materials Seminar Series series.

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