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A predictive machine learning approach for microstructure optimization and materials design

机译:一种用于微观结构优化和材料设计的预测性机器学习方法

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摘要

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniqueness of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. Experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.
机译:本文解决了一个重要的材料工程问题:如何识别理论上预测可以产生所选应用所需性能的理想组合的微观结构的完整空间(或尽可能多的空间)?我们提出一个涉及磁弹性铁-镓合金微结构设计的问题,以增强弹性,塑性和磁致伸缩性能。尽管该合金已知用于计算给出微观结构的性能的理论模型,但要想获得导致所需性能的微观结构,要逆转这些关系是具有挑战性的,这主要是由于微观结构空间的高维性,多目标设计要求以及合金的非唯一性解决方案。这些挑战使传统的基于搜索的优化方法在搜索效率和结果最优性方面均无能为力。在本文中,提出了一种使用机器学习方法应对这些挑战的途径。建立了一个由随机数据生成,特征选择和分类算法组成的系统框架。对涉及识别满足线性和非线性特性约束的微结构的五个设计问题进行的实验表明,我们的框架优于传统的优化方法,其平均运行时间减少了多达80%,并且以其他方式无法实现的最优性。

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