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Citation: LI Lei, SANG Ge, ZHANG Peng-Cheng, JIANG Gang. Study of α-Al₂O₃ about Hydrogen Permeation Resistance and Micromechanism[J]. Acta Physico-Chimica Sinica, ;2007, 23(12): 1912-1916. doi: 10.3866/PKU.WHXB20071215 shu

Study of α-Al₂O₃ about Hydrogen Permeation Resistance and Micromechanism

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; National Key Laboratory for Surface Physics and Chemistry, Mianyang 621907, Sichuan Province, P. R. China

Received Date: 13 June 2007
Available Online: 21 September 2007

The diffusion of hydrogen in corundum was simulated using pseudopotential plane wave method which was based on the density functional theory(DFT) with the generalized gradient approximation(GGA) to the exchange-correlation energy. The hydrogen permeation resistance and micromechanism were studied by searching the transition state and diffusion route, and gained diffusion coefficient of hydrogen by applying dynamic calculations. The activation energy was 1.59 eVand the diffusion coefficient of hydrogen was D(T)=(3.37×10-7)exp(-1.59/kT). Analyzing the calculation results, it showed that the structure in which H atom occupied empty interstitial of α-Al2O3 was more stable. H diffusion was impossible at low temperature and occured along the empty interstitials at high temperature.
- α-Al2O3; Hydrogen diffusion; Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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Study of α-Al2O3 about Hydrogen Permeation Resistance and Micromechanism

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通讯作者: 陈斌, bchen63@163.com

Study of α-Al₂O₃ about Hydrogen Permeation Resistance and Micromechanism