The elastic constants of the disordered phase of SF6: A computer simulation calculation

✍ Scribed by Martin T. Dove

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 315 KB
• Volume: 150
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80046-0

✦ Synopsis

The elastic constants of SF, in the orientationally disordered phase have been calculated by molecular dynamics computer simulations, and the results compared with experimental measurements. Although the calculated elastic constants are consistently lower than the experimental values, suggesting that the model intermolecular potential is too soft, the overall trends observed in the experiments are reproduced well. This allows us to use the results of other simulation calculations to interpret the effect of bilinear rotation-translation couphng on the elastic constants. One result of this study is to show that no elastic anomaly is associated with the ordering phase transition at 96 K.