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Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale

Tim A Linke1,2, Dane M Sterbentz2, Jean-Pierre R Delplanque1

  • 1University of California, Davis, Department of Mechanical and Aerospace Engineering, California 95616, USA.

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Summary
This summary is machine-generated.

This study introduces a multiscale simulation framework coupling finite-element method with molecular dynamics. This approach accurately models microscale physics for materials under extreme conditions, offering a feasible alternative to traditional methods.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Multiscale Modeling

Background:

  • Traditional equations of state (EOS) struggle to incorporate detailed microscale physics.
  • Coarse-grained models often lack the resolution for complex material behaviors.

Purpose of the Study:

  • To present a novel multiscale simulation framework coupling finite-element method (FEM) with molecular dynamics (MD).
  • To bypass traditional EOS models by using in-line atomistic simulations for enhanced accuracy.
  • To enable the incorporation of detailed microscale physics into continuum simulations.

Main Methods:

  • Coupling FEM with MD simulations for a concurrent continuum-atomistic approach.
  • Utilizing lifting and restriction operators to ensure coupling consistency.
  • Validating the framework against experimental data and conventional EOS models.

Main Results:

  • The framework successfully simulates shock-driven hydrodynamic flow under extreme conditions.
  • Atomistic EOS evaluation proved a feasible and efficient alternative to conventional methods.
  • Demonstrated weak scaling with 99% efficiency in computational performance.

Conclusions:

  • The developed framework offers a powerful tool for large-scale multiscale modeling.
  • It enables accurate representation of microscale physics in materials under extreme conditions.
  • The approach is a viable alternative to traditional EOS models, particularly for materials like deuterium.