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Site Preference of Refractory Elements in Ni-Based Single-Crystal Superalloys Alloying with Ru: From First Principles
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Site Preference of Refractory Elements in Ni-Based Single-Crystal Superalloys Alloying with Ru: From First Principles

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Abstract:

A first principles calculation method was used to investigate the site preference of Ruthenium (Ru) at the γ/γ′ interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Ru can decrease the total energy and the binding energy of γ/γ′ interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Moreover, by calculation, it is also found that Ru can stabilize both γ and γ′ phases and have a preference for Ni site at the coherent γ/γ′ interface. When Ru substitutes the central Ni at the γ/γ′ interface, a reverse partitioning of W, Re and Cr occurs; while the partitioning behavior of Mo is not affected. The influence of Ru on the partitioning behavior of W, Re and Cr in γ′-Ni3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni3Al with Ru alloying. When Ru substitutes the central Ni atom, the site preference of W, Re and Cr varies accordingly. Furthermore, electronic structure analysis of γ/γ′ interface and γ′-Ni3Al in terms of Mulliken population and partial density of states (PDOS) was performed to understand the alloying mechanism of Ru in Ni-based single-crystal superalloys. The results show that the strengthening effect of Ru alloying is mainly due to the reduction in binding energy of Ru as well as a p-orbital hybridization between Ru and the host atoms.

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Advanced Materials Research (Volumes 554-556)

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3-12

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https://doi.org/10.4028/www.scientific.net/AMR.554-556.3

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July 2012

Authors:

Jian Jun Cui, Fei Sun, Jian Xin Zhang

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Atomic Structure, Computer Simulation, Electronic Structure, Ruthenium (Ru), Site Preference, Superalloy

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