Oscillatory Adsorption: A First-Principles Linear Kinetic Model

Jamie Quinton, Paul Dastoor

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)


    The high‐temperature structure of the Σ = 5 bicrystalline interface of B2 NiAl with a large boundary plane is investigated by molecular dynamics simulations on parallel computers. It is observed that the atoms in the grain boundary region tend to form clusters in a thermal structural disorder transition, which is initiated at a temperature well below the thermodynamic melting point T m (∼0.52 T m). The number and size of the clusters are monitored over a wide temperature range including T m. Below T m, the number and size of the clusters increase continuously with increasing temperature. When the temperature is up to T m, the abrupt growth of the clusters induces melting. Once above T m, the number and size of the clusters decrease significantly upon raising the temperature. The calculations of the potential energy also indicate that the thermal disorder transition is a continuous process, in contrast to the first‐order melting transformation. Copyright © 2001 John Wiley & Sons, Ltd.
    Original languageEnglish
    Pages (from-to)57-61
    Number of pages5
    JournalSurface and Interface Analysis
    Publication statusPublished - 9 Aug 2001
    EventAsia-Pacific Surface and Interface Analysis Conference - Beijing, China
    Duration: 23 Oct 200026 Oct 2000


    • Cluster
    • Interface
    • Molecular dynamics
    • Order-disorder effects
    • Phase transitions


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