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    "Influence of the quench rate and pressure on the glass transition temperature in simulations"

    Authors
    Caprion, D.
    Schober, H.R.
    Discipline
    Earth and related Environmental sciences
    Subject
    pressure
    glass
    Temperature
    Audience
    General Public
    Scientific
    Date
    2002
    Publisher
    IRM
    KMI
    RMI
    Metadata
    Show full item record
    Description
    We report a molecular dynamics investigation of the glass transition temperature in selenium at pressures ranging from 0 to 6 GPa as a function of the quench rate,Q r . For moderate pressures the specific volume of the glass depends strongly on the quench rate, whereas the specific enthalpy varies onldy little. We find for both volume and energy a linear dependence on the quench-rate-dependent glass transition temperature. The slopes of these curves reflect the different energy scales of void formation, inter- and intrachain interactions. The extrapolated glass transition temperatures for quench rates of order K/s agree with the experimental ones within 20%. Applying a pressure of 1 GPa the glass transition temperature is raised by 37 K. For the sameQ r , the transition temperatureT g is much higher for simulations using fixed volume conditions (NVT ensemble) than for the ones using fixed pressure (NPT ensemble) when one compares results for equal pressure atT=0.
    Citation
    Caprion, D.; Schober, H.R. (2002). "Influence of the quench rate and pressure on the glass transition temperature in simulations". , Issue J. Chem. Phys. 117, 2814, IRM,
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/8626
    Type
    Article
    Peer-Review
    Not pertinent
    Language
    eng
    Links
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