Kinetic Pathways of Phase Decomposition Using Steepest-Entropy-Ascent Quantum Thermodynamics Modeling. Part I: Continuous and Discontinuous Transformations

Abstract

The decomposition kinetics of a solid-solution into separate phases are analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. This equation and the steepest-entropy-ascent quantum thermodynamic framework of which it is a part make it possible to track kinetic processes in systems in non-equilibrium, while retaining the framework of classical equilibrium thermodynamics. The general equation of motion is particularized for the case of the decomposition of a binary alloy, and a solution model is used to build an approximate energy eigenstructure, or pseudo-eigenstructure, for the alloy system. This equation is then solved with the pseudo-eigenstructure to obtain a unique reaction path and the decomposition kinetics of the alloy. For a hypothetical solid-solution with a miscibility gap at low temperatures, the conditions under which this framework predicts a continuous transformation path (spinodal decomposition) or a discontinuous one (nucleation and growth) are demonstrated.

arXiv comment12 pages

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• No-Signaling in Steepest Entropy Ascent: A Nonlinear Non-local Non-equilibrium Quantum Dynamics of Composite Systems
• Predicting Defect Stability and Annealing Kinetics in Two-Dimensional PtSe${}_2$ Using Steepest Entropy Ascent Quantum Thermodynamics
• Kinetics of phase separation in thermally isolated critical binary fluids