Crystal plasticity model of BCC metals from large-scale MD simulations

Bertin, Nicolas; Carson, Robert; Bulatov, Vasily V.; Lind, Jonathan; Nelms, Matthew

doi:10.1016/j.actamat.2023.119336

Title: Crystal plasticity model of BCC metals from large-scale MD simulations

Journal Article · Wed Sep 13 00:00:00 EDT 2023 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2023.119336· OSTI ID:2005100

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Accurate crystal plasticity models that faithfully capture the behavior of single crystals under a wide range of loading conditions, such as loading direction, strain rate, and temperature, are still lacking. Here we introduce a novel approach in which a crystal plasticity (CP) model is informed directly from and calibrated to large-scale quantum-accurate MD simulations in which single crystal BCC Ta serves as a testbed material. By analyzing our large set of MD simulations several key insights are obtained leading us to modify constitutive assumptions in order to address deficiencies of existing CP models. Importantly, we observe that the standard notion of fixed slip systems – pairs of slip directions and slip planes – is inadequate for describing high-rate plasticity in BCC tantalum at room temperature. Instead, pencil glide defined as dislocation motion in the maximum resolved shear stress planes (MRSSP) of each Burgers vector is fully consistent with our MD simulation data while providing significant simplifications of the constitutive relations. Herein, our resulting new CP model closely matches the behavior of single crystals observed in high-rate MD simulations while being fully consistent with lower rate experimental results.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2005100

Report Number(s):: LLNL-JRNL-846534; 1070512

Journal Information:: Acta Materialia, Vol. 260, Issue N/A; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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