Learning Grain-Boundary Segregation: From First Principles to Polycrystals

Wagih, Malik; Schuh, Christopher A.

doi:10.1103/physrevlett.129.046102

Learning Grain-Boundary Segregation: From First Principles to Polycrystals

Journal Article · Thu Jul 21 00:00:00 EDT 2022 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.129.046102· OSTI ID:1980305

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Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); OSTI
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

The segregation of solute atoms at grain boundaries (GBs) can strongly impact the structural and functional properties of polycrystals. Yet, due to the limited availability of simulation tools to study polycrystals at the atomistic scale (i.e., interatomic potentials), there is a minimal understanding of the variation of solute segregation tendencies across the very complex space of GB microenvironments and the large range of alloys in which it can occur. Here, we develop an algorithmic framework that can directly learn the full spectrum of segregation energies for a metal solute atom in a metal polycrystal from ab initio methods, bypassing the need for alloy interatomic potentials. This framework offers a pathway to a comprehensive catalog of GB solute segregation with quantum accuracy, for the entire alloy space. As an initial demonstration in this pursuit, we build an extensive GB segregation database for aluminum-based alloys across the periodic table, including dozens of alloys for which there are substantially no prior data.

View Accepted Manuscript (DOE)

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0020180

OSTI ID:: 1980305

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 4 Vol. 129; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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