Machine learning enabled autonomous microstructural characterization in 3D samples

H Chan and M Cherukara and TD Loeffler and B Narayanan and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 6, 1 (2020).

DOI: 10.1038/s41524-019-0267-z

We introduce an unsupervised machine learning (ML) based technique for the identification and characterization of microstructures in three- dimensional (3D) samples obtained from molecular dynamics simulations, particle tracking data, or experiments. Our technique combines topology classification, image processing, and clustering algorithms, and can handle a wide range of microstructure types including grains in polycrystalline materials, voids in porous systems, and structures from self/directed assembly in soft-matter complex solutions. Our technique does not require a priori microstructure description of the target system and is insensitive to disorder such as extended defects in polycrystals arising from line and plane defects. We demonstrate quantitively that our technique provides unbiased microstructural information such as precise quantification of grains and their size distributions in 3D polycrystalline samples, characterizes features such as voids and porosity in 3D polymeric samples and micellar size distribution in 3D complex fluids. To demonstrate the efficacy of our ML approach, we benchmark it against a diverse set of synthetic data samples representing nanocrystalline metals, polymers and complex fluids as well as experimentally published characterization data. Our technique is computationally efficient and provides a way to quickly identify, track, and quantify complex microstructural features that impact the observed material behavior.

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