Early stage oxidation of Ni-Cr binary alloy (111), (110) and (100) surfaces: A combined density functional and quantum chemical molecular dynamics study

Nishith Kumar Das, Tetsuo Shoji

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

First-principles and tight-binding quantum chemical molecular dynamics were used in this study. The chemisorption energies of O and OH on the Ni-Cr (1. 1. 0) surface are lower than those of other surfaces. The oxygen 2p orbitals hybridise with Ni 3d, 4s and small amounts of p orbitals for the (1. 0. 0) surface while Ni p orbitals have no contribution for the (1. 1. 0) surface, which might reduce the adsorption energy. Additionally, oxygen acquires the maximum depth into the Ni-Cr (1. 1. 0) surface. Applied strain increases the oxygen diffusivity. This study reveals that the Ni-Cr (1. 1. 0) surface is easier for oxygen diffusion accordingly oxidation accelerates.

Original languageEnglish
Pages (from-to)18-31
Number of pages14
JournalCorrosion Science
Volume73
DOIs
Publication statusPublished - 2013 Aug
Externally publishedYes

Keywords

  • A. Alloy
  • B. Modelling studies
  • C. Interfaces
  • C. Oxidation
  • C. Stress corrosion

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Science(all)

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