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Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field-crystal model
Max Philipp Holl1, Andrew J Archer2,3, Uwe Thiele1,4,5
1Institut für Theoretische Physik, Westfälische Wilhelms-Universität Münster, Wilhelm Klemm Str. 9, 48149 Münster, Germany.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|November 27, 2020
Summary
This study introduces numerical continuation methods for efficiently calculating thermodynamic phase diagrams. The approach accurately maps phase coexistence, triple points, and temperature-dependent transitions in binary systems.
Area of Science:
- Thermodynamics
- Materials Science
- Computational Physics
Background:
- Calculating phase diagrams is crucial for understanding thermodynamic systems.
- Traditional methods can be computationally intensive and complex.
- Phase-field-crystal models offer a powerful framework for simulating materials at different scales.
Purpose of the Study:
- To develop and demonstrate an efficient numerical method for phase diagram calculation.
- To investigate phase transitions in a binary phase-field-crystal model.
- To analyze the temperature dependence of phase diagrams and critical phenomena.
Main Methods:
- Employed well-established numerical continuation methods.
- Calculated phase coexistence lines and triple points.
- Applied the method to a binary phase-field-crystal model in 1D and 2D.
Main Results:
- Successfully determined the phase diagram for a binary mixture.
- Observed various liquid and crystalline phases, including stable and metastable coexistence.
- Analyzed the temperature dependence, including the emergence and disappearance of critical and triple points.
Conclusions:
- Numerical continuation is an efficient tool for phase diagram calculation.
- The study provides insights into phase transitions and coexistence in binary systems.
- Finite-size effects and their relation to bulk thermodynamics were explored.
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