Site preference of refractory elements in Ni-based single-crystal superalloys alloying with Ru: From first principles

Jianjun Cui, Fei Sun, Jianxin Zhang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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′-Ni 3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni 3Al 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′-Ni 3Al 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.

Original languageEnglish
Title of host publicationAdvances in Chemistry Research II
Pages3-12
Number of pages10
DOIs
Publication statusPublished - 2012
Externally publishedYes
Event2nd International Conference on Chemical Engineering and Advanced Materials, CEAM 2012 - Guangzhou, China
Duration: 2012 Jul 132012 Jul 15

Publication series

NameAdvanced Materials Research
Volume554-556
ISSN (Print)1022-6680

Other

Other2nd International Conference on Chemical Engineering and Advanced Materials, CEAM 2012
CountryChina
CityGuangzhou
Period12/7/1312/7/15

Keywords

  • Atomic structure
  • Computer simulation
  • Electronic structure
  • Ruthenium (Ru)
  • Site preference
  • Superalloys

ASJC Scopus subject areas

  • Engineering(all)

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