Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (12): 1912-1916.doi: 10.3866/PKU.WHXB20071215

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Study of α-Al2O3 about Hydrogen Permeation Resistance and Micromechanism

LI Lei; SANG Ge; ZHANG Peng-Cheng; JIANG Gang   

  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:2007-06-13 Revised:2007-08-20 Published:2007-11-30
  • Contact: JIANG Gang

Abstract: 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.

Key words: α-Al2O3, Hydrogen diffusion, Density functional theory


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