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Area of Science:

  • Computational materials science
  • Thermodynamics
  • Continuum mechanics

Background:

  • Continuum phase-change models often simplify density and pressure variations.
  • Accurately capturing these variations is crucial for simulating material behavior, especially at the nanoscale.
  • Existing models may lack thermodynamic self-consistency in handling composition and phase changes.

Purpose of the Study:

  • To develop a thermodynamically self-consistent method for incorporating density and pressure variations into continuum phase-change models.
  • To generalize lattice constraints in thermodynamic potentials to allow for composition, temperature, and phase-dependent specific volumes.
  • To validate the new formalism by comparing simulation results with established models.

Main Methods:

  • Developed a quantitative method based on Eulerian formulation where local dilation is determined by species concentration.
  • Introduced a hyperelastic contribution to the thermodynamic potential.
  • Implemented the formalism in phase-change models and compared results against models with traditional lattice constraints.

Main Results:

  • The proposed method successfully captures density and pressure variations in a thermodynamically consistent manner.
  • The formalism allows for composition, temperature, and phase-dependent specific volumes, generalizing lattice constraints.
  • Simulations of Ni-Cu nanoparticle equilibrium and dendritic growth showed differences compared to models with fixed lattice constraints, highlighting the impact of variable specific volumes.

Conclusions:

  • The presented method offers a simple, quantitative, and thermodynamically robust approach for phase-change modeling.
  • This formalism improves the accuracy of simulations involving composition and temperature-driven volume changes.
  • The findings are significant for understanding and predicting the behavior of materials undergoing phase transitions, particularly nanoparticles.