Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures
Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures
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纳米级 CaF2/BaF2 异质层结构的分子动力学建模
DOI：
10.1021/jp808658g
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发表时间：
2009
影响因子：
3.7
通讯作者：
J. Maier
中科院分区：
文献类型：
--
作者：
D. Zahn;O. Hochrein;X. Guo;J. Maier
我们提出了一种可转移的技术，用于制备模仿分子束外延生长的离子导体异质层的原子模型。在此基础上，探索了CaF 2/BaF 2三明治结构中（100）、（110）和（111）界面的结构。我们的分子动力学模拟揭示了界面驱动的晶格变形和由此产生的位错与氟离子的再分布和局部导电性的密切相互作用。由此，可以评估约1 nm厚度的界面核心区域，伴随着BaF 2中的空间电荷区，然而，其厚度为三倍。发现了由于载流子再分布而引起的显著的电导效应，这与该系统的实验结果密切相关。
We present a transferable technique for the preparation of atomistic models mimicking ion conductor heterolayers grown by molecular beam epitaxy. On this basis, CaF2/BaF2sandwich structures involving (100), (110), and (111) interfaces were explored. Our molecular dynamics simulations reveal a close interplay of interface-driven lattice deformation and resulting dislocations with the fluoride ion redistribution and local conductivity. From this, an interfacial core region of about 1 nm thickness can be assessed, accompanied by a space charge zone in BaF2that is, however, three times thicker. Significant conductivity effects owing to charge carrier redistribution are found, which are closely related to the experimental results on this system.