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Necessity of 3D modeling for simulation of impact of skin effect of hydrogen charging on the binding energy of traps determined from the thermal desorption spectra
Continuum Mechanics and Thermodynamics ( IF 1.9 ) Pub Date : 2022-08-11 , DOI: 10.1007/s00161-022-01130-7
Alexander K. Belyaev , Anastasiia A. Chevrychkina , Vladimir A. Polyanskiy , Yuriy A. Yakovlev

Influence of the skin effect caused by the hydrogen charging of the samples on the thermal desorption spectra and the values of the hydrogen binding energy are critically analyzed. For the study, the experimental data and the McNab–Foster model are used. It is shown that an artificially formed specific inhomogeneity in the distribution of hydrogen concentrations significantly affects the shape of thermal desorption spectra and in turn the results of their interpretation based on the Choo–Lee plot and the Kissinger formula. Large errors are possible in the binding energies determined by means of the thermal desorption spectra, provided that the skin layer is formed artificially when the samples are charged with hydrogen. It is shown that the standard description of thermal desorption of hydrogen based upon the one-dimensional model leads to errors. The three-dimensional formulation of problem of hydrogen diffusion in cylindrical sample results in a broken line in the Choo–Lee plot rather than a straight line obtained in the framework of one-dimensional formulation. Comparison of experimental data with the 3D simulation data convinces that effect of the skin layer on the thermal desorption spectra is associated only with the diffusion of hydrogen at the sites of the crystal lattice in the McNab–Foster model.



中文翻译:

需要 3D 建模来模拟充氢的集肤效应对由热解吸光谱确定的陷阱结合能的影响

严格分析了样品充氢引起的趋肤效应对热解吸光谱和氢结合能值的影响。在这项研究中,使用了实验数据和 McNab-Foster 模型。结果表明,氢浓度分布中人为形成的特定不均匀性显着影响热解吸光谱的形状,进而影响基于 Choo-Lee 曲线和 Kissinger 公式的解释结果。假设表层是在样品充氢时人为形成的,则通过热解吸光谱确定的结合能可能存在较大误差。结果表明,基于一维模型的氢热脱附的标准描述会导致错误。圆柱样品中氢扩散问题的三维公式导致 Choo-Lee 图中的虚线而不是在一维公式框架中获得的直线。实验数据与 3D 模拟数据的比较表明,表层对热解吸光谱的影响仅与 McNab-Foster 模型中晶格位置的氢扩散有关。

更新日期:2022-08-12
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