Interaction and diffusion of atomic oxygen in monovacancy-containing Cr- and Ti-doped nickel structures

Nishith Kumar Das, Tetsuo Shoji, Takeharu Nishizumi, Taishi Fukuoka, Takeshi Sugahara, Ryota Sasaki, Tadashi Tatsuki, Hideki Yuya, Keisuke Ito, Kimihisa Sakima, Kazuya Tsutsumi, Suguru Ooki, Yuichiro Sueishi

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Density functional theory is used to calculate the vacancy stability and its effect on oxygen trapping and diffusion behavior in Cr- and Ti-doped nickel bulks. The calculated results show that doping of Ti and Cr has an attractive interaction with a monovacancy from the first nearest neighbor to the third nearest neighbor position. The oxygen insertion energy of the nickel perfect lattice is significantly lower than that of the doped structures. It reveals that an oxygen atom can be strongly trapped near the alloying element. A monovacancy can strongly bind with an oxygen atom, and the alloying element does not change the binding energy. The presence of Ti and Cr reduces the number of oxygen atoms, leading to a decrease in oxygen content. The overall activation energy of oxygen is increased by a monovacancy and an alloying element, which may reduce the oxygen diffusivity in the structures.

Original languageEnglish
Article number411972
JournalPhysica B: Condensed Matter
Publication statusPublished - 2020 Apr 1


  • Activation energy
  • Alloying elements
  • Binding energy
  • Monovacancy
  • Oxygen

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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