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arXiv 0903.0891cond-mat.mtrl-sci
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金属薄膜沉积中晶格失配对外延层结构的强非对称效应

Strong Asymmetric Effect of Lattice Mismatch on Epilayer Structure in Metal Thin Film Deposition

Pai-Yi Hsiao, Zhuo-Han Tsai, Jia-Hong Huang, Ge-Ping Yu

摘要:

本文以六种面心立方结构的过渡金属为模拟体系,通过分子动力学模拟研究了(001)衬底上薄膜的异质外延生长。通过研究薄膜层中的径向分布函数,我们证明了晶格失配的符号对层结构的重要性。对于正的晶格失配,薄膜有利于赝晶生长,而对于负的晶格失配,在吸附原子的前几个单层内发生急剧的转变,薄膜层转变为密排的(111)结构。我们提出了一种方法来量化外延层中不同平面结构的组成百分比,并证明了沉积的拉伸和压缩情况之间的强烈不对称效应。讨论了温度对非对称性的影响。

英文摘要:

We investigate the hetero-epitaxial growth of thin film deposited on a (001) substrate via molecular dynamics simulations, using six fcc transition metals as our modeling systems. By studying the radial distribution function in the film layers, we demonstrate the importance of the sign of lattice mismatch on the layer structure. For positive lattice mismatches, the film favors pseudomorphic growth, whereas for negative mismatches, a sharp transition happens within the first few monolayers of adatoms and the film layers are transformed into the close-packed (111) structure. We propose a way to quantify the compositional percentage of different planar structures in an epilayer, and demonstrate the strong asymmetric effect between the tensile and compressive cases of deposition. How temperature affects the asymmetry is also discussed.

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