Molecular dynamics simulations of mass transport in chromium oxide scales

    Research output: Chapter in Book/Report/Conference proceedingChapter or book articleProfessional

    Abstract

    Mass transport in bulk α-Cr2O3 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). Two parametrizations of the Buckingham potential were used to describe the interactions between ions. Defect concentrations between 8e-5 and 8e-4 were studied in the temperature range 1300 K – 2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots. The results were compared to
    literature values for diffusion coefficients and parabolic growth constants.
    Original languageEnglish
    Title of host publicationMultiscale modelling and design for engineering application
    EditorsTarja Laitinen, Kim Wallin
    Place of PublicationEspoo
    PublisherVTT Technical Research Centre of Finland
    Pages63-77
    ISBN (Electronic)978-951-38-7914-3
    ISBN (Print)978-951-38-7913-6
    Publication statusPublished - 2013
    MoE publication typeD2 Article in professional manuals or guides or professional information systems or text book material

    Publication series

    SeriesVTT Technology
    Number77
    ISSN2242-1211

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  • Cite this

    Vaari, J. (2013). Molecular dynamics simulations of mass transport in chromium oxide scales. In T. Laitinen, & K. Wallin (Eds.), Multiscale modelling and design for engineering application (pp. 63-77). VTT Technical Research Centre of Finland. VTT Technology, No. 77 http://www.vtt.fi/inf/pdf/technology/2013/T77.pdf