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An active learning high-throughput microstructure calibration framework for solving inverse structure–process problems in materials informatics

Acta Materialia

Tran, Anh; Mitchell, John A.; Swiler, Laura P.; Wildey, Tim

Determining a process–structure–property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials design are often considered in the context of process–property linkage by bypassing the materials structure, or in the context of structure–property linkage as in microstructure-sensitive design problems. However, there is a lack of research effort in studying materials design problems in the context of process–structure linkage, which has a great implication in reverse engineering. In this work, given a target microstructure, we propose an active learning high-throughput microstructure calibration framework to derive a set of processing parameters, which can produce an optimal microstructure that is statistically equivalent to the target microstructure. The proposed framework is formulated as a noisy multi-objective optimization problem, where each objective function measures a deterministic or statistical difference of the same microstructure descriptor between a candidate microstructure and a target microstructure. Furthermore, to significantly reduce the physical waiting wall-time, we enable the high-throughput feature of the microstructure calibration framework by adopting an asynchronously parallel Bayesian optimization by exploiting high-performance computing resources. Case studies in additive manufacturing and grain growth are used to demonstrate the applicability of the proposed framework, where kinetic Monte Carlo (kMC) simulation is used as a forward predictive model, such that for a given target microstructure, the target processing parameters that produced this microstructure are successfully recovered.

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TYPE Journal Article YEAR 2020
ScopusOSTIDOI

An approximation algorithm for the MAX-2-local hamiltonian problem

Leibniz International Proceedings in Informatics, LIPIcs

Hallgren, Sean; Lee, Eunou; Parekh, Ojas D.

We present a classical approximation algorithm for the MAX-2-Local Hamiltonian problem. This is a maximization version of the QMA-complete 2-Local Hamiltonian problem in quantum computing, with the additional assumption that each local term is positive semidefinite. The MAX-2-Local Hamiltonian problem generalizes NP-hard constraint satisfaction problems, and our results may be viewed as generalizations of approximation approaches for the MAX-2-CSP problem. We work in the product state space and extend the framework of Goemans and Williamson for approximating MAX-2-CSPs. The key difference is that in the product state setting, a solution consists of a set of normalized 3-dimensional vectors rather than boolean numbers, and we leverage approximation results for rank-constrained Grothendieck inequalities. For MAX-2-Local Hamiltonian we achieve an approximation ratio of 0.328. This is the first example of an approximation algorithm beating the random quantum assignment ratio of 0.25 by a constant factor.

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TYPE Conference Poster YEAR 2020
ScopusOSTI

Propagation of a Stress Pulse in a Heterogeneous Elastic Bar

Silling, Stewart A.

The propagation of a wave pulse due to low-speed impact on a one-dimensional, heterogeneous bar is studied. Due to the dispersive character of the medium, the pulse attenuates as it propagates. This attenuation is studied over propagation distances that are much longer than the size of the microstructure. A homogenized peridynamic material model can be calibrated to reproduce the attenuation and spreading of the wave. The calibration consists of matching the dispersion curve for the heterogeneous material in the limit of long and moderately long wavelengths. It is demonstrated that the peridynamic method reproduces the attenuation of wave pulses predicted by an exact microstructural model over large propagation distances.

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TYPE SAND Report YEAR 2020
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Results 1276–1300 of 9,998
Results 1276–1300 of 9,998