"Influence of the quench rate and pressure on the glass transition temperature in simulations"
Earth and related Environmental sciences
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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.
CitationCaprion, 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,