4.7 Article

Machine learning materials physics: Surrogate optimization and multi-fidelity algorithms predict precipitate morphology in an alternative to phase field dynamics

Journal

Publisher

ELSEVIER SCIENCE SA
DOI: 10.1016/j.cma.2018.10.025

Keywords

Deep Neural Networks; Mechanochemistry; Phase field; Heterogeneous computing

Funding

  1. Toyota Research Institute, United States [849910]
  2. NSF DMREF, United States [DMR1436154]
  3. U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0008637]
  4. National Science Foundation, United States [1531752]
  5. Extreme Science and Engineering Discovery Environment (XSEDE) Comet at the San Diego Supercomputer Center [TG-MSS160003]
  6. Direct For Computer & Info Scie & Enginr [1531752] Funding Source: National Science Foundation
  7. Office of Advanced Cyberinfrastructure (OAC) [1531752] Funding Source: National Science Foundation

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Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been applications to the search for new materials that draw upon big-data classification problems. However, when it comes to physical systems governed by conservation laws, the role of machine learning has been more limited. Here, we present our recent work in exploring the role of machine learning methods in discovering, or aiding, the search for physics. Specifically, we focus on using machine learning algorithms to represent high-dimensional free energy surfaces with the goal of identifying precipitate morphologies in alloy systems. Traditionally, this problem has been approached by combining phase field models, which impose first-order dynamics, with elasticity, to traverse a free energy landscape in search of minima Equilibrium precipitate morphologies occur at these minima Here, we exploit the machine learning methods to represent high-dimensional data, combined with surrogate optimization, sensitivity analysis and multifidelity modeling as an alternate framework to explore phenomena controlled by energy extremization. This combination of data-driven methods offers an alternative to the imposition of first-order dynamics via phase field methods, and represents one aspect of applying machine learning to materials physics. (C) 2018 Elsevier B.V. All rights reserved.

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