Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe

Journal Article · 10 June 2019 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/ab23e4 · OSTI ID:1770105

Tallman, Aaron E.  ^[1]; Swiler, Laura P. ^[2]; Wang, Yan  ^[3]; McDowell, David L. ^[3]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
3. Georgia Institute of Technology, Atlanta, GA (United States)

A hierarchical multiscale model of plasticity in single crystal bcc Fe, framed at the mesoscale pertaining to a statistically representative set of dislocations for each slip system, relies on specification of a set of parameters which are informed using both bottom-up (BU) (atomistic) and top-down (TD) (experimental) information. We term this specification process a 'connection' between BU and TD pathways to inform the mesoscale model. The connection is considered in the presence of error, uncertainty, and discrepancy between the models. Furthermore, we expand upon a previously developed reconciled TD and BU calibration method to account for anticipated discrepancy between information from different length scales. The results of a previously formulated likelihood-based connection test of the multiscale model suggest a 'missing link' may be responsible for part of the inter-scale discrepancy. In this case, this link is assumed to be a relation between the unit-process (single dislocation line) of coordinated kink-pair nucleation on a screw dislocation segment and the many-body dislocation process which manifests in the onset of experimentally observed plastic deformation in a single crystal. A physics-informed discrepancy layer is formulated to improve the connection in the presence of additional persistent uncertainties. This physics-informed hypothesis testing is demonstrated as an alternative to fully data-driven search methods, particularly applicable to datasets of limited size that are often encountered in such multiscale material modeling applications. Discrete dislocation dynamics simulations are used to investigate the effect of the Peierls stress on straight screw dislocations and in the operation of Frank–Read sources. Discussion concerns the critical role of uncertainty quantification in providing a basis for this form of incremental hypothesis testing.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
• Grant/Contract Number: 89233218CNA000001; NA0003525
• OSTI ID: 1770105
• Report Number(s): LA-UR-19-21125
• Journal Information: Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 6; ISSN 0965-0393
• Publisher: IOP PublishingCopyright Statement
• Country of Publication: United States
• Language: English