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摘要:
Understanding hydrogen diffusion in amorphous SiO2 (a-SiO2), especially under strain, is of prominent importance for improving the reliability of semiconducting devices, such as metal–oxide–semiconductor field effect transistors. In this work, the diffusion of hydrogen atom in a-SiO2 under strain is simulated by using molecular dynamics (MD) with the ReaxFF force field. A defect-free a-SiO2 atomic model, of which the local structure parameters accord well with the experimental results, is established. Strain is applied by using the uniaxial tensile method, and the values of maximum strain, ultimate strength, and Young's modulus of the a-SiO2 model under different tensile rates are calculated. The diffusion of hydrogen atom is simulated by MD with the ReaxFF, and its pathway is identified to be a series of hops among local energy minima. Moreover, the calculated diffusivity and activation energy show their dependence on strain. The diffusivity is substantially enhanced by the tensile strain at a low temperature (below 500 K), but reduced at a high temperature (above 500 K). The activation energy decreases as strain increases. Our research shows that the tensile strain can have an infl uence on hydrogen transportation in a-SiO2, which may be utilized to improve the reliability of semiconducting devices.
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篇名 Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica
来源期刊 中国物理B(英文版) 学科
关键词 molecular dynamics tensile strain amorphous SiO2 hydrogen diffusion
年,卷(期) 2020,(2) 所属期刊栏目
研究方向 页码范围 459-466
页数 8页 分类号
字数 语种 英文
DOI 10.1088/1674-1056/ab5fc5
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molecular dynamics
tensile strain
amorphous SiO2
hydrogen diffusion
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中国物理B(英文版)
月刊
1674-1056
11-5639/O4
北京市中关村中国科学院物理研究所内
eng
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17050
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0
总被引数(次)
27962
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