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Journal of Materials Science
Published in: Journal of Materials Science 5/2019

19-11-2018 | Computation

Atomistic modeling of interfacial segregation and structural transitions in ternary alloys

Authors: Yang Hu, Timothy J. Rupert

Published in: Journal of Materials Science | Issue 5/2019

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Abstract

Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are limited to binary alloys, yet many important alloy systems contain more than one type of dopant. In this work, hybrid Monte Carlo/molecular dynamics simulations are performed to investigate the behavior of dopants at interfaces in two model ternary alloy systems: Cu–Zr–Ag and Al–Zr–Cu. Trends in boundary segregation are studied, as well as the propensity for the grain boundary structure to become disordered at high temperature and doping concentration. For Al–Zr–Cu, we find that the two solutes prefer to occupy different sites at the grain boundary, leading to a synergistic doping effect. Alternatively, for Cu–Zr–Ag, there is site competition because the preferred segregation sites are the same. Finally, we find that thicker amorphous intergranular films can be formed in ternary systems by controlling the concentration ratio of different solute elements.
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Metadata
Title
Atomistic modeling of interfacial segregation and structural transitions in ternary alloys
Authors
Yang Hu
Timothy J. Rupert
Publication date
19-11-2018
Publisher
Springer US
Published in
Journal of Materials Science / Issue 5/2019
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-018-3139-x

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