A quantum chemical molecular dynamics study of the strain effect on oxygen diffusion in fcc Fe (111) and Fe-Cr (111) surfaces at 288°C

Nishith Kumar Das, Tetsuo Shoji, Ken Suzuki, Yoichi Takeda

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

Abstract

Atomistic analysis reveals that oxygen is dissociatively absorbed on the surfaces through the vacancies present near the surface. Vacancies or defect and the strain both increase the oxygen diffusivity into the surfaces. However, chromium atom addition at the surface reduces the oxygen diffusivity by forming local strong bonds with the oxygen. This oxygen bonding is thought to initiate the formation of a passive film on the surface. The metal oxygen interaction helps to break the metal-metal bond and form a metal oxygen bond. Higher diffusivity of oxygen would enhance oxidation which may accelerate the early stage stress corrosion cracking initiation.

Original languageEnglish
Title of host publication12th International Conference on Fracture 2009, ICF-12
Pages6061-6068
Number of pages8
Publication statusPublished - 2009 Dec 1
Event12th International Conference on Fracture 2009, ICF-12 - Ottawa, ON, Canada
Duration: 2009 Jul 122009 Jul 17

Publication series

Name12th International Conference on Fracture 2009, ICF-12
Volume8

Other

Other12th International Conference on Fracture 2009, ICF-12
CountryCanada
CityOttawa, ON
Period09/7/1209/7/17

Keywords

  • Austenitic stainless steel
  • Oxidation
  • Stress corrosion cracking

ASJC Scopus subject areas

  • Geotechnical Engineering and Engineering Geology

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