Effects of Ag and Zr solutes on dislocation emission from Σ11(332)[110] symmetric tilt grain boundaries in Cu: Bigger is not always better

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2018-05-23
Authors
Borovikov, Valery
Mendelev, Mikhail
King, Alexander
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Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Materials Science and Engineering

The Department of Materials Science and Engineering teaches the composition, microstructure, and processing of materials as well as their properties, uses, and performance. These fields of research utilize technologies in metals, ceramics, polymers, composites, and electronic materials.

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The Department of Materials Science and Engineering was formed in 1975 from the merger of the Department of Ceramics Engineering and the Department of Metallurgical Engineering.

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1975-present

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Abstract

Solute additions are commonly used to stabilize nanocrystalline materials against grain growth, and can simultaneously enhance the strength of the material by impeding dislocation emission from the grain boundaries. In this study we demonstrate using molecular dynamics (MD) simulations that the effect of solutes on dislocation nucleation depends on the distribution of solutes at the grain boundary, and can vary dramatically depending on the solute type. Solutes with a smaller positive size mismatch to the host can be more effective in suppressing dislocation emission from grain boundaries than others that have larger mismatch. In particular, although Ag solutes have a smaller misfit with Cu than Zr solutes, the effect of Ag on the dislocation nucleation from grain boundaries in Cu can be larger than the corresponding effect of Zr. These findings are relevant to the search for optimal solute additions, which can strengthen a nanocrytalline material by suppressing the nucleation of dislocation slip from grain boundaries, while stabilizing it against grain growth.

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