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

Tim A. Linke1,2, Dane M. Sterbentz2,*, Jean-Pierre R. Delplanque1, Sebastien Hamel3, Kevin A. Korner2, Philip C. Myint3, Lorin X. Benedict3, and Jonathan L. Belof2

  • *Contact author: sterbentz2@llnl.gov
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Phys. Rev. E 112, 055313 – Published 21 November, 2025

DOI: https://doi.org/10.1103/vqc2-v6wl

Abstract

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

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Phys. Rev. E 112, 055313– Published 21 November, 2025
  • Received 11 August 2025
  • Accepted 4 November 2025
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