"Influence of the quench rate and pressure on the glass transition temperature in simulations"
| dc.contributor.author | Caprion, D. | |
| dc.contributor.author | Schober, H.R. | |
| dc.coverage.temporal | 21st century | |
| dc.date | 2002 | |
| dc.date.accessioned | 2016-03-07T17:14:21Z | |
| dc.date.accessioned | 2021-12-09T09:53:20Z | |
| dc.date.available | 2016-03-07T17:14:21Z | |
| dc.date.available | 2021-12-09T09:53:20Z | |
| dc.identifier.uri | https://orfeo.belnet.be/handle/internal/8626 | |
| dc.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. | |
| dc.language | eng | |
| dc.publisher | IRM | |
| dc.publisher | KMI | |
| dc.publisher | RMI | |
| dc.relation.ispartofseries | J. Chem. Phys. 117, 2814 | |
| dc.title | "Influence of the quench rate and pressure on the glass transition temperature in simulations" | |
| dc.type | Article | |
| dc.subject.frascati | Earth and related Environmental sciences | |
| dc.audience | General Public | |
| dc.audience | Scientific | |
| dc.subject.free | pressure | |
| dc.subject.free | glass | |
| dc.subject.free | Temperature | |
| dc.source.issue | J. Chem. Phys. 117, 2814 | |
| Orfeo.peerreviewed | Not pertinent |
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