Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations

Kim, Hyojung; Mathew, Nithin; Luscher, Darby Jon; Hunter, Abigail

doi:10.1016/j.jmps.2021.104460

Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations

Journal Article · Sat Apr 24 00:00:00 EDT 2021 · Journal of the Mechanics and Physics of Solids

DOI:https://doi.org/10.1016/j.jmps.2021.104460· OSTI ID:1781381

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Body-Centered Cubic (BCC) metals exhibit anomalous mechanical properties such as twinning/anti-twinning and tension/compression asymmetry, which are attributed to asymmetric behavior of screw dislocations. Unlike Face-Centered Cubic (FCC) metals, the Critical Resolved Shear Stress (CRSS) of BCC metals deviates from the Schmid law. Here, we use a mesoscale modeling approach called Phase Field Dislocation Dynamics (PFDD) to understand the critical factors that control this non-Schmid behavior and reproduce atomistic predictions of the CRSS (Peierls stress). All inputs to the PFDD model are obtained from Molecular Statics (MS) simulations. Multiple pathways for modeling the non-Schmid behavior are investigated by incorporating the representative dislocation properties into different energy terms in the PFDD model. One way to understand non-Schmid behavior is to incorporate stress components projected on inclined planes into the external energy term within PFDD. Alternatively, we propose that non-Schmid behavior can also be accounted for by considering the variation of the {110} unstable stacking fault energy and the dislocation core width as a function of the applied tensorial stress field. The CRSS predicted using PFDD modeling is in excellent agreement with MS predictions.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1781381

Alternate ID(s):: OSTI ID: 1780476

Report Number(s):: LA-UR--20-30373

Journal Information:: Journal of the Mechanics and Physics of Solids, Journal Name: Journal of the Mechanics and Physics of Solids Vol. 152; ISSN 0022-5096

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations

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