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Predicting continuous and discontinuous phase decompositions using steepest-entropy-ascent quantum thermodynamics
Ryo Yamada1, Michael R von Spakovsky2, William T Reynolds1
1Materials Science and Engineering Department, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA.
Physical Review. E
|June 20, 2019
Summary
This study introduces a novel thermodynamic framework to analyze solid solution decomposition kinetics. It successfully models both continuous (spinodal) and discontinuous (nucleation and growth) decomposition paths in alloys.
Area of Science:
- Materials Science
- Thermodynamics
- Quantum Mechanics
Background:
- Solid solution decomposition is crucial for alloy properties.
- Existing models often struggle with non-equilibrium systems.
- Quantum thermodynamic frameworks offer new analytical possibilities.
Purpose of the Study:
- To analyze solid solution decomposition kinetics using a quantum thermodynamic framework.
- To adapt an equation of motion for dissipative quantum systems to material decomposition.
- To differentiate between spinodal and nucleation-and-growth pathways.
Main Methods:
- Utilized an equation of motion from quantum dissipative systems.
- Applied the steepest-entropy-ascent quantum thermodynamic framework.
- Developed a pseudoeigenstructure for a binary alloy system.
- Solved the equation of motion with the pseudoeigenstructure.
Main Results:
- Successfully tracked kinetic processes in a non-equilibrium system.
- Obtained a unique reaction path and decomposition kinetics for a binary alloy.
- Demonstrated conditions predicting continuous (spinodal) or discontinuous (nucleation and growth) decomposition.
Conclusions:
- The quantum thermodynamic framework provides a unified approach to study decomposition kinetics.
- The model accurately predicts different decomposition mechanisms based on system conditions.
- This framework bridges quantum and classical thermodynamics for non-equilibrium phenomena.
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