Entropy-Driven Microstructure Evolution Predicted with the Steepest-Entropy-Ascent Quantum Thermodynamic Framework

Abstract

A Potts model and the Replica Exchange Wang-Landau algorithm are used to construct an energy landscape for a crystalline solid containing surfaces and grain boundaries. The energy landscape is applied to an equation of motion from the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework to explore the kinetics of three distinct kinds of microstructural evolution: polycrystalline sintering, precipitate coarsening, and grain growth. The steepest entropy ascent postulate predicts unique kinetic paths for these non-equilibrium processes without needing any detailed information about the underlying physical mechanisms of the processes. A method is also proposed for associating the kinetic path in state space to a set of smoothly evolving microstructural descriptors. The SEAQT-predicted kinetics agree well with available experimental kinetics for ZrO2 sintering, Al3Li precipitate coarsening, and grain growth in nanocrystalline Pd. The computational cost associated with calculating the energy landscape needed by the approach is comparable to a Monte Carlo simulation. However, the subsequent kinetic calculations from the SEAQT equation of motion are quite modest and save considerable computational resources by obviating the need for averaging multiple kinetic Monte Carlo runs.

arXiv comment18 pages, 9 figures

References in corpus (14)

• An efficient, multiple range random walk algorithm to calculate the density of states
• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• A generic, hierarchical framework for massively parallel Wang-Landau sampling
• Scalable replica-exchange framework for Wang-Landau sampling
• A nonlinear model dynamics for closed-system, constrained, maximal-entropy-generation relaxation by energy redistribution
• Steepest Entropy Ascent Model for Far-Non-Equilibrium Thermodynamics. Unified Implementation of the Maximum Entropy Production Principle
• Nonlinear Quantum Evolution Equations to Model Irreversible Adiabatic Relaxation with Maximal Entropy Production and Other Nonunitary Processes
• On the general equation of motion of quantum thermodynamics and the distinction between quantal and nonquantal uncertainties
• The fourth law of thermodynamics: steepest entropy ascent
• Steepest-entropy-ascent quantum thermodynamic modeling of heat and mass diffusion in a far-from-equilibrium system based on a single particle ensemble
• Strain in the mesoscale kinetic Monte Carlo model for sintering
• Steepest-entropy-ascent quantum thermodynamic modeling of the far-from-equilibrium interactions between nonequilibrium systems of indistinguishable particle ensembles
• Kinetic Pathways of Phase Decomposition Using Steepest-Entropy-Ascent Quantum Thermodynamics Modeling. Part I: Continuous and Discontinuous Transformations
• Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science

Cited by in corpus (3)

• Predicting Non-Equilibrium Folding Behavior of Polymer Chains using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
• Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
• Predicting Defect Stability and Annealing Kinetics in Two-Dimensional PtSe${}_2$ Using Steepest Entropy Ascent Quantum Thermodynamics