First-principles study of cation disordering in Mg Al2 O4 spinel with cluster expansion and Monte Carlo simulation

Atsuto Seko, Koretaka Yuge, Fumiyasu Oba, Akihide Kuwabara, Isao Tanaka, Tomoyuki Yamamoto

    Research output: Contribution to journalArticle

    40 Citations (Scopus)

    Abstract

    The temperature dependence of cationic disorder in Mg Al2 O4 spinel is investigated using a combination of first-principles total-energy calculations, a cluster expansion, and canonical Monte Carlo simulations. The formation energies of the possible cation-disordered structures within the spinel unit cell are predicted to be all positive, suggesting that the ground state is the normal spinel in consistency with a widely accepted view. The temperature dependence of cationic disorder is well reproduced by considering many effective cluster interactions up to quadruplets. The order-disorder transition temperature is estimated at about 860 K based on the anomaly of specific heat. The cluster expansion of the volume of Mg Al2 O4 indicates that it decreases as more cations exchange.

    Original languageEnglish
    Article number094116
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume73
    Issue number9
    DOIs
    Publication statusPublished - 2006

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    spinel
    Cations
    Positive ions
    disorders
    cations
    expansion
    Order disorder transitions
    Ground state
    Superconducting transition temperature
    Specific heat
    Ion exchange
    temperature dependence
    simulation
    energy of formation
    Temperature
    transition temperature
    specific heat
    anomalies
    ground state
    cells

    ASJC Scopus subject areas

    • Condensed Matter Physics

    Cite this

    First-principles study of cation disordering in Mg Al2 O4 spinel with cluster expansion and Monte Carlo simulation. / Seko, Atsuto; Yuge, Koretaka; Oba, Fumiyasu; Kuwabara, Akihide; Tanaka, Isao; Yamamoto, Tomoyuki.

    In: Physical Review B - Condensed Matter and Materials Physics, Vol. 73, No. 9, 094116, 2006.

    Research output: Contribution to journalArticle

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