Theoretical Investigation of Oxygen Diffusion in Compressively Strained High-Density α-Quartz

Toru AKIYAMA; Hiroyuki KAGESHIMA; Masashi UEMATSU; Tomonori ITO

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Theoretical Investigation of Oxygen Diffusion in Compressively Strained High-Density α-Quartz

机译：压缩应变高密度α-石英中氧扩散的理论研究

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The microscopic mechanisms of oxygen diffusion in compressively strained high-density α-quartz are investigated on the basis of first-principles total-energy calculations. It is found that both the incorporation energy of oxygen into SiO_2 and the energy barrier for its diffusion are dependent on the density of SiO_2. The activation energies show that molecular-type oxygen is the dominant diffusion species over the entire density range. Furthermore, the activation volumes estimated from the results of the present first-principles calculations imply the retardation of oxygen diffusion in the high-density region.

机译：在第一性原理总能量计算的基础上，研究了压缩应变高密度α-石英中氧扩散的微观机理。发现氧进入SiO_2的结合能和其扩散的能垒都取决于SiO_2的密度。活化能表明，分子型氧在整个密度范围内是主要的扩散物质。此外，根据当前第一性原理计算的结果估计的活化体积暗示了在高密度区域中氧扩散的延迟。

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《Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers》 |2005年第10期|p.7427-7429|共3页
作者
Toru AKIYAMA; Hiroyuki KAGESHIMA; Masashi UEMATSU; Tomonori ITO;
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作者单位

Department of Physics Engineering, Mie University, 1515 Kamihama, Tsu 514-8507, Japan;

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原文格式 PDF
正文语种 eng
中图分类应用物理学;
关键词
silicon oxide; oxygen diffusion; activation energy; activation volume; first-principles calculations;

机译：氧化硅氧扩散活化能活化体积第一性原理计算;

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Theoretical Investigation of Oxygen Diffusion in Compressively Strained High-Density α-Quartz

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