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Molecular dynamics simulations of La2O3 thin films on SiO2 |
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| Authors: | Mou Fang ;Stephen PKelty ;Xiangming He |
| Institution: | [1]Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China; [2]Department of Chemistry and Biochemistry, Seton Hall University, South Orange, NJ 07079, USA; [3]State Key Laboratory of Automotive Safety and Energy, Tsinghua University, Beijing 100084, China; [4]Huadong Institute of Lithium Ion Battery, Zhangjiagang 215600, Jiangsu, China |
| Abstract: | Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La_2O_3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of La_2O_3 thin films at SiO_2interface becomes an important concern.Our result indicates that La_2O_3 can uniformly wet SiO_2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La_2O_3 on SiO_2 indicates that the lattice mismatch between SiO_2 and La_2O_3 is sufficiently large to prevent the formation of even short-range orders in La_2O_3 film. |
| Keywords: | molecular dynamics simulation heteroepitaxia thin film interface lattice mismatch equilibrium state |
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