An atomistic study of oxidation initiation on different kinds of fcc Fe-Cr binary alloy surfaces

Nishith Kumar Das, Tetsuo Shoji

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

Abstract

Quantum chemical molecular dynamics (QCMD) method has been applied to study water molecules adsorption and dissociation phenomena on fcc Fe-Cr(111), Fe-Cr(110) and Fe-Cr(100) binary alloy surfaces at 288°C. The water molecules adsorbed via oxygen atom on top site of the surfaces and the bond distances are varies from 2.30 to 2.60 Å. The diffusivity of oxygen of Fe-Cr(111) surface is the highest among all the surfaces. Chromium-oxygen preferential bond formation has occurred during the reaction process. Mulliken population analysis has also been performed to understand the bond mechanism. Chromium atoms acquired highly positive in charge that can form strong bond with negatively charged oxygen. Consequently, the bonding decelerates the oxygen diffusivity into surfaces. Deeply diffused hydrogen has negatively charged. Interstitially trapped hydrogen can be able to lessen strength of metallic bond. Thus, the process may accelerate the early stage of oxidation process.

Original languageEnglish
Title of host publicationMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Pages1366-1373
Number of pages8
Publication statusPublished - 2011 Dec 1
EventMaterials Science and Technology Conference and Exhibition 2011, MS and T'11 - Columbus, OH, United States
Duration: 2011 Oct 162011 Oct 20

Publication series

NameMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Volume2

Other

OtherMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
CountryUnited States
CityColumbus, OH
Period11/10/1611/10/20

Keywords

  • Austenitic stainless steels
  • Computational chemistry
  • Early stage oxidation

ASJC Scopus subject areas

  • Materials Science(all)

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