Predicting continuous and discontinuous phase decompositions using steepest-entropy-ascent quantum thermodynamics

Ryo Yamada, Michael R. von Spakovsky, and William T. Reynolds, Jr.
Phys. Rev. E 99, 052121 – Published 17 May 2019

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 at nonequilibrium 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 pseudoeigenstructure, for the alloy system. This equation is then solved with the pseudoeigenstructure 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.

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  • Received 12 December 2018
  • Revised 24 April 2019

DOI:https://doi.org/10.1103/PhysRevE.99.052121

©2019 American Physical Society

Physics Subject Headings (PhySH)

Nonlinear DynamicsCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Ryo Yamada1,*, Michael R. von Spakovsky2,†, and William T. Reynolds, Jr.1,‡

  • 1Materials Science and Engineering Department, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA
  • 2Center for Energy Systems Research, Mechanical Engineering Department, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA

  • *Present address: Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan; ryo213@vt.edu
  • vonspako@vt.edu
  • reynolds@vt.edu

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Issue

Vol. 99, Iss. 5 — May 2019

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