MIT Libraries homeMIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Anisotropic ion diffusion in [alpha]-Cr₂O₃: an atomistic simulation study

Author(s)
Wells, Daniel; Cao, Penghui; Short, Michael P
Thumbnail
DownloadMain article after revisions (2.594Mb)
OPEN_ACCESS_POLICY

Open Access Policy

Creative Commons Attribution-Noncommercial-Share Alike

Terms of use
Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/
Metadata
Show full item record
Abstract
Chromia ([alpha]-Cr₂O₃) is one of the most technologically important oxides, as it is the basis behind the passivation of many structural materials like stainless steel. It both resists oxygen ingress and slows the release of metals from its substrate by its high density and very low diffusivities. Were any further improvement to the protectiveness of chromia to be realized, no matter how small, it would have an enormous impact due to its ubiquitousness. Here we use molecular dynamics (MD) in conjunction with nudged elastic band (NEB) calculations to study the diffusion mechanisms of oxygen and chromium ions in [alpha]-Cr₂O₃. Significant anisotropic diffusion between the ab -plane and the c-axis is observed for both oxygen and chromium ions. We found that vacancy-mediated ion diffusion in the ab -plane is faster than diffusion along the c -axis, while interstitial-mediated diffusion along the c-axis is faster. Vacancy and interstitial defect migration paths unveil the atomistic mechanisms responsible for this anisotropic ion diffusion, as the most energetically favorable diffusion p ath accounts for the observed anisotropy. The results of this study have profound implications fo r the reduction and control of corrosion.
Date issued
2017-02
URI
http://hdl.handle.net/1721.1/118905
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering; Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
Journal
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Citation
Cao, Penghui, Daniel Wells, and Michael Philip Short. “Anisotropic Ion Diffusion in α-Cr2O3: An Atomistic Simulation Study.” Physical Chemistry Chemical Physics 19, no. 21 (2017): 13658–13663.
Version: Author's final manuscript
ISSN
1463-9076
1463-9084

Collections
  • MIT Open Access Articles

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries homeMIT Libraries logo

Find us on

Twitter Facebook Instagram YouTube RSS

MIT Libraries navigation

SearchHours & locationsBorrow & requestResearch supportAbout us
PrivacyPermissionsAccessibility
MIT
Massachusetts Institute of Technology
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.