Pressure dependence of diffusion in simple glasses and supercooled liquids
Pressure dependence of diffusion in simple glasses and supercooled liquids
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DOI：
10.1103/physrevlett.88.145901
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发表时间：
2002-04-08
影响因子：
8.6
通讯作者：
Schober, HR
中科院分区：
文献类型：
--
作者：
Schober, HR
利用分子动力学模拟方法，计算了二元Lennard-Jones玻璃中扩散系数与压力的关系。我们观察到了四个温度区域。表观活化体积从热液中的高值下降到平台值。在模耦合理论的临界温度附近，它急剧上升，但在玻璃态下，我们又发现了与液体中的值类似的小值。在临界温度下的激活体积峰值与模式耦合理论的预测相一致。
Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion coefficient in a binary Lennard-Jones glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot liquid to a plateau value. Near the critical temperature of the mode coupling theory it rises steeply, but in the glassy state we find again small values, similar to the ones in the liquid. The peak of the activation volume at the critical temperature is in agreement with the prediction of mode coupling theory.