Molecular Dynamics Studies of Molten AgI. I. Structure and Dynamical Properties
Molecular Dynamics Studies of Molten AgI. I. Structure and Dynamical Properties
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熔融 AgI 的分子动力学研究。
DOI：
10.1143/jpsj.60.3725
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发表时间：
1991
影响因子：
1.7
通讯作者：
M. Kobayashi
中科院分区：
文献类型：
--
作者：
F. Shimojo;M. Kobayashi
使用分子动力学计算和Parrinello等人最初给出的偶势来研究熔融AgI的结构和动力学性质。并由作者修改。由此得到的总对分布函数与Takahashi等人的实验结果吻合较好。以及斯塔福德和希尔伯特的理论结果。利用α相和熔融相的电荷相关函数，计算了随波数变化的静态介电函数e(k)。在α-相中，e(k)在小波数处为负，在特殊波数处趋近于零，对应于德拜线在倒易晶格空间中的位置。熔融相的E (k)显示了结晶的前兆现象，这与强耦合单组分等离子体的现象非常相似。
The structural and dynamical properties of molten AgI are investigated using molecular dynamics calculations and pair potentials originally given by Parrinello et al . and modified by authors. The total pair distribution functions, thus obtained, are in good agreement with experimental results by Takahashi et al . and with theoretical results by Stafford and Silbert. The wave-number-dependent static dielectric function e( k ) is also calculated with use of the charge correlation function in the both α- and molten phases. In the α-phase, e( k ) is negative for small wave numbers and approaches zero at special wave numbers, which correspond to the positions of the Debye lines in the reciprocal lattice space. e( k ) in the molten phase shows the forerunning phenomenon to the crystalization, which is a very similar behavior to that in the strongly coupled one component plasma.