An efficient algorithm for generating diverse microstructure sets and delineating properties closures

Journal Article · 02 February 2018 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2018.01.004 · OSTI ID:1429062

Johnson, Oliver K. ^[1]; Kurniawan, Christian  ^[2]

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1. Brigham Young Univ., Provo, UT (United States). Dept. of Mechanical Engineering; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; Brigham Young University, Department of Mechanical Engineering
2. Brigham Young Univ., Provo, UT (United States). Dept. of Mechanical Engineering

Properties closures delineate the theoretical objective space for materials design problems, allowing designers to make informed trade-offs between competing constraints and target properties. In this paper, we present a new algorithm called hierarchical simplex sampling (HSS) that approximates properties closures more efficiently and faithfully than traditional optimization based approaches. By construction, HSS generates samples of microstructure statistics that span the corresponding microstructure hull. As a result, we also find that HSS can be coupled with synthetic polycrystal generation software to generate diverse sets of microstructures for subsequent mesoscale simulations. Finally, by more broadly sampling the space of possible microstructures, it is anticipated that such diverse microstructure sets will expand our understanding of the influence of microstructure on macroscale effective properties and inform the construction of higher-fidelity mesoscale structure-property models.

• Research Organization: Brigham Young Univ., Provo, UT (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
• Sponsoring Organization: Dept. of Defense (DoD) (United States); National Science Foundation (NSF) (United States); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: SC0008926
• OSTI ID: 1429062
• Journal Information: Acta Materialia, Journal Name: Acta Materialia Vol. 147; ISSN 1359-6454
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English