Structure and relaxation in liquid and amorphous selenium
Structure and relaxation in liquid and amorphous selenium
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DOI：
10.1103/physrevb.62.3709
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发表时间：
2000-08-01
影响因子：
3.7
通讯作者：
Schober, HR
中科院分区：
文献类型：
--
作者：
Caprion, D;Schober, HR
我们报告了一个分子动力学模拟硒，描述了一个三体相互作用。温度T-g和T-c以及结构性能与实验结果一致。平均最近邻协调数为2.1。在约1埃（-1）处的小预峰可以用空隙相关性来解释。在中间自散射函数中，即，发现了密度涨落关联、经典行为、α和β区，并观察到β区在低于Tg时的平台。在第二步中，我们研究了弛豫的异质和/或同质行为。在短时间和长时间的弛豫是均匀的（或弱不均匀）。在中间时间尺度上，降低温度会增加非均匀性。我们将这些不同的域连接到振动（弹道），β和α区域。我们还表明，异质性的增加可以理解为弛豫。
We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T-g and T-c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1. A small prepeak at about 1 Angstrom(-1) can be explained in terms of void correlations. In the intermediate self-scattering function, i.e., the density fluctuation correlation, classical behavior, alpha and beta regimes, is found. We also observe the plateau in the beta regime below T-g. In a second step, we investigated the heterogeneous and/or homogeneous behavior of the relaxations. At both short and long times the relaxations are homogeneous (or weakly heterogeneous). In the intermediate time scale, lowering the temperature increases the heterogeneity. We connect these different domains to the vibrational (ballistic), beta and alpha regimes. We have also shown that the increase in heterogeneity can be understood in terms of relaxations.