A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design
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041414_1_online.pdf
Description
Published version
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4.64 MB
Format
Adobe PDF
Checksum (MD5)
99a358bbd5a99e9ced6473e73651a119
Author(s)
Lew, Andrew J
Buehler, Markus J
Date Issued
December 10, 2021
Journal
Applied Physics Reviews
Publisher
AIP Publishing
Citation
Andrew J. Lew, Markus J. Buehler; A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design. Appl. Phys. Rev. 1 December 2021; 8 (4): 041414.
Version
Final published version
Abstract
The gestalt of computational methods including physics-based molecular dynamics simulations, data-driven machine learning (ML) models, and biologically-inspired genetic algorithms affords a powerful toolbox for tackling materials mechanism discovery and design problems. Here, we leverage these methods to investigate the complex multidimensional problem of polycrystalline 2D material fracture. We focus first on graphene and in doing so, demonstrate a practical workflow for exploring the structural dependencies of fracture energy. Despite training our ML model on exclusively single crystal fracture in increments of 10° orientations, we can identify a crack branching mechanism responsible for high bicrystal toughness centered at initial crystal orientation angles of 19° and 41°. These high peaks span only a few degrees in range and are completely overlooked by a search with stride 10°. Furthermore, we can discover qualitative physical phenomena such as collective fracture branch termination and extract quantitative trends relating angular dispersion and mis-orientation angles of crystal grains to fracture energy. None of these complex polycrystalline behaviors were presented in the training data, and the predictive power of the model ultimately allows us to expeditiously generate polycrystalline graphene structures with bespoke fracture paths, a task with great implications in industrial design applications and mechanism discovery. Furthermore, the approach is not limited to graphene specifically, as we demonstrate by retraining the model for another more complex 2D material—MoS2—and achieve polycrystalline fracture predictions of comparable accuracy.
MIT Department
Massachusetts Institute of Technology. Laboratory for Atomistic and Molecular Mechanics
Massachusetts Institute of Technology. Department of Chemistry
Massachusetts Institute of Technology. Center for Computational Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
10.1063/5.0057162
