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Phase-field-crystal models and mechanical equilibrium.

V Heinonen1, C V Achim2, K R Elder3

  • 1COMP Centre of Excellence at the Department of Applied Physics, Aalto University, School of Science, P. O. Box 11100, FI-00076 Aalto, Finland.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|April 16, 2014
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Summary
This summary is machine-generated.

Phase-field-crystal models now separate elastic and diffusive time scales. This new method ensures mechanical equilibrium, improving simulations of crystal dynamics and material properties.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Solid State Physics

Background:

  • Phase-field-crystal (PFC) models simulate material phenomena at atomic scales.
  • Standard PFC models struggle with disparate elastic and diffusive timescales.
  • Elastic excitations are often orders of magnitude faster than diffusive processes.

Purpose of the Study:

  • To develop a method for separating elastic and diffusive dynamics in PFC models.
  • To ensure mechanical equilibrium is maintained throughout simulations.
  • To accurately model phenomena involving both elastic strain and diffusive evolution.

Main Methods:

  • Derived a method to isolate elastic excitation time evolution.
  • Implemented a two-stage process for separate equilibration of elastic excitations.
  • Validated the approach with concrete examples and compared to linear elasticity theory.

Main Results:

  • Successfully separated elastic and diffusive timescales in PFC models.
  • Demonstrated the necessity of timescale separation for accurate simulations.
  • Achieved mechanical equilibrium at all simulation times.
  • Showed agreement with linear elasticity in the small-deformation limit.

Conclusions:

  • The proposed method enhances the accuracy and applicability of PFC models.
  • Separating timescales is crucial for simulating complex material behaviors.
  • This approach provides a more robust framework for studying solidification and melting phenomena.