Energetics and diffusion of hydrogen in SiO2

被引：60

作者：

Tuttle, B ^{[1
]}

机构：

[1] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.61.4417

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We explore the energetics and migration of neutral hydrogen in SiO2 using ab initio density-functional calculations. From static minimizations (T = 0), we have calculated the formation energy and the adiabatic potential-energy surface of hydrogen in bulk SiO2. Using our T = 0 results, we employ classical transition state theory to derive the temperature dependent diffusivity: D(T) = (8.1 x 10(-3) cm(2)/sec)exp(-0.2 eV/kT). This result is in good agreement with our molecular-dynamic simulations at T = 600 K, and agrees reasonably with recent experiments.

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页码：4417 / 4420

页数：4

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