Structural and transport properties in the Ag3SI system: a molecular dynamics study of alpha, beta and molten phases
Structural and transport properties in the Ag3SI system: a molecular dynamics study of alpha, beta and molten phases
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Ag3SI 系统的结构和输运特性：α、β 和熔融相的分子动力学研究
DOI：
10.1088/0953-8984/16/3/001
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
P. Madden
中科院分区：
文献类型：
--
作者：
S. Matsunaga;P. Madden
利用Vashishta-Rahman （VR）型电位，通过分子动力学模拟（MD）研究了Ag3SI β相的结构性质以及超离子（α）、β和熔融相的输运性质。在β相中，负离子在β相中以bcc结构有序排列，而在α相中阴离子则随机占据晶格点，这与α相中的对分布函数有很大的不同。得到的银在β相中的分布与实验结果吻合较好，与我们在前一篇文章中报道的α相中的分布有很大的不同。MD法测得的α、β相电导率与实验结果吻合较好。由速度自相关函数的时间傅里叶变换得到的α和β相的频率相关扩散系数与中子TOF谱数据具有相似的特征。
Structural properties of the β phase and transport properties of the superionic (α), β and molten phases of Ag3SI are investigated by molecular dynamics simulation (MD), using Vashishta–Rahman (VR)-type potentials. In the β phase, the pair distribution functions are quite different from those in the α phase, because anions form the order arrangement in a bcc structure in the β phase, whereas anions occupy the lattice points randomly in the α phase. The silver distributions obtained in the β phase are in good agreement with experimental results, which are quite different from those in the α phase, as we reported in a previous paper. The conductivities obtained in the α and β phases by MD are also in good agreement with experiments. The frequency dependent diffusion coefficients in the α and β phases, which are derived from the temporal Fourier transformation of the velocity autocorrelation function, have similar features to the neutron TOF spectra data.