First-principles investigations of effects of solute elements on stability and electronic structure of laves phase/matrix interface in Ni-based superalloys

Huixin Jin, Jianxin Zhang*, Youjian Zhang, Wenyang Zhang, Pan Li

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

It is acknowledged that solute elements like Ru exert great influence on precipitation of deleterious topologically close-packed (TCP) phases. In this work, by means of first principle calculation based on density functional theory (DFT), the interface structure between C14-laves phase and matrix γ phase has been established for the first time, and stable interfacial termination type was achieved. Effects of solute atoms like Ru on interface stability, electronic structure, and bond characteristics were further calculated. It has been proved that, unlike other elements, Ru can notably elevate the interfacial energy of C14-laves/γ system, lower interface stability, and increase the difficulty of nucleation of C14-laves phase; on the contrary, W will decrease the interfacial energy of C14-laves/γ and make it easier for C14-laves phase to nucleate; Re, Mo, and Cr will also increase the interfacial energy, but nowhere near the effect of Ru. Besides, in comparison with other solute elements, C14-laves/γ substituted by Ru has the smallest degree of interfacial charge accumulation, lowest interfacial atomic bonding strength, and poorest interfacial stability. All the reasons discussed above lead to the blocking effect of Ru on the nucleation of C14-laves phase.

Original languageEnglish
Article number109166
JournalJournal of Physics and Chemistry of Solids
Volume136
DOIs
Publication statusPublished - 2020 Jan
Externally publishedYes

Keywords

  • Bonding characteristic
  • Electronic structure
  • first-principles calculations
  • Interface
  • Nucleation

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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