Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite

    Research output: Contribution to journalArticleScientificpeer-review

    19 Citations (Scopus)

    Abstract

    Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 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). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range 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.
    Original languageEnglish
    Pages (from-to)10-17
    JournalSolid State Ionics
    Volume270
    DOIs
    Publication statusPublished - 2015
    MoE publication typeA1 Journal article-refereed

    Fingerprint

    Ferrosoferric Oxide
    Chromite
    chromites
    Hematite
    Magnetite
    Chromium
    hematite
    magnetite
    Oxides
    Vacancies
    Molecular dynamics
    chromium
    molecular dynamics
    ionic diffusion
    Arrhenius plots
    Defects
    oxides
    defects
    Computer simulation
    Point defects

    Keywords

    • molecular dynamics
    • mass transport
    • migration energy
    • Schottky defects
    • ProperTune

    Cite this

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    abstract = "Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 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). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range 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.",
    keywords = "molecular dynamics, mass transport, migration energy, Schottky defects, ProperTune",
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    Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite. / Vaari, Jukka.

    In: Solid State Ionics, Vol. 270, 2015, p. 10-17.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite

    AU - Vaari, Jukka

    N1 - Project code: 86103

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    N2 - Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 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). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range 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.

    AB - Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 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). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range 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.

    KW - molecular dynamics

    KW - mass transport

    KW - migration energy

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    KW - ProperTune

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