Inelastic Neutron Scattering and Density Functional Theory- Molecular Dynamics Study of Si Dynamics in Ti3SiC2

Gordon J. Kearley, Veronica Gray, Daniel P. Riley, Oliver Kirstein, Ramzi Kutteh, Erich H. Kisi

    Research output: Contribution to journalArticlepeer-review

    2 Citations (SciVal)

    Abstract

    Observed differences between measured and calculated elastic constants for Ti3SiC2 are investigated using Density Functional Theory and Inelastic Neutron Scattering. The agreement between the calculated lattice dynamics and the dynamics measured by inelastic neutron scattering is considered good except at energies below similar to 20meV where discrepancies suggest anharmonic potentials. This suggestion is confirmed by Density Functional TheoryMolecular Dynamics simulation which shows multiple site occupancy of the Si atoms within the basal plane at finite temperature and produces a calculated inelastic spectrum in better agreement with the measured spectrum in the low-energy region. The highly anharmonic potential energy surface of the Si atoms offers an explanation for the failure of elastic constants, calculated based on the harmonic approximation, to agree with initial experimental measurements.
    Original languageEnglish
    Pages (from-to)916-922
    JournalJournal of the American Ceramic Society
    Volume97
    Issue number3
    DOIs
    Publication statusPublished - 2014

    Subject classification (UKÄ)

    • Natural Sciences
    • Physical Sciences

    Fingerprint

    Dive into the research topics of 'Inelastic Neutron Scattering and Density Functional Theory- Molecular Dynamics Study of Si Dynamics in Ti3SiC2'. Together they form a unique fingerprint.

    Cite this