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DOE OSTI · 3012087

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

Linke, Tim A. [Univ. of California, Davis, CA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0009000248386750)·Sterbentz, Dane M. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000324472865)·Delplanque, Jean-Pierre R. [Univ. of California, Davis, CA (United States)] (ORCID:0000000317741641)·Hamel, Sebastien [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000342460892)·Korner, Kevin A. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000229679657)·Myint, Philip C. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000343835350)·Benedict, Lorin X. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000275650230)·Belof, Jonathan L. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000165517439)
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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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Linke, Tim A. [Univ. of California, Davis, CA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0009000248386750), Sterbentz, Dane M. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000324472865), Delplanque, Jean-Pierre R. [Univ. of California, Davis, CA (United States)] (ORCID:0000000317741641), Hamel, Sebastien [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000342460892), Korner, Kevin A. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000229679657), Myint, Philip C. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000343835350), Benedict, Lorin X. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000275650230), Belof, Jonathan L. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000165517439). 2025-11-21. Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework. https://doi.org/10.1103/vqc2-v6wl

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