Segregation competition and complexion coexistence within a polycrystalline grain boundary network

Garg, Pulkit; Pan, Zhiliang; Turlo, Vladyslav; Rupert, Timothy J.

doi:10.1016/j.actamat.2021.117213

Title: Segregation competition and complexion coexistence within a polycrystalline grain boundary network

Journal Article · 03 August 2021 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2021.117213 · OSTI ID:1812311

^[1]; Pan, Zhiliang ^[2];

^[3]; Rupert, Timothy J. ^[4]

Univ. of California, Irvine, CA (United States); University of California, Irvine
Univ. of California, Irvine, CA (United States); Guilin University of Electronic Technology, Guangxi (China)
Univ. of California, Irvine, CA (United States); Swiss Federal Laboratories for Materials Science and Technology (Empa), Thun (Switzerland)
Univ. of California, Irvine, CA (United States)

Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on bicrystal geometries. In this work, we investigate interfacial segregation and subsequent complexion transitions in polycrystalline Cu-Zr alloys using hybrid Monte Carlo/molecular dynamics simulations. No significant change in the grain size or structure is observed upon Zr dopant addition to a pure Cu polycrystal at moderate temperature, where grain boundary segregation is the dominant behavior. Segregation within the boundary network is inhomogeneous, with some boundaries having local concentrations that are an order of magnitude larger than the global value and others having almost no segregation, and changes to physical parameters such as boundary free volume and energy are found to correlate with dopant concentration. Further, another alloy sample is investigated at a higher temperature to probe the occurrence of widespread transitions in interfacial structure, where a significant fraction of the originally ordered boundaries transition to amorphous complexions, demonstrating the coexistence of multiple complexion types, each with their own distribution of boundary chemical composition. Overall, this work highlights that interfacial segregation and complexion structure can be diverse in a polycrystalline network. Here, the findings shown here complement existing computational and experimental studies of individual interfaces and help pave the way for unraveling the complexity of interfacial structure in realistic microstructures.

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Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0021224

OSTI ID:: 1812311

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 218; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Segregation competition and complexion coexistence within a polycrystalline grain boundary network

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