超单元
材料科学
氢
扩散
钛
金属
四面体
活化能
有效扩散系数
结晶学
热力学
凝聚态物理
物理化学
冶金
化学
物理
雷雨
有机化学
医学
放射科
磁共振成像
气象学
作者
O.O. Bavrina,Marina G. Shelyapina,D. Fruchart,Nikola Novaković
出处
期刊:Solid State Phenomena
日期:2019-04-01
卷期号:289: 205-211
被引量:2
标识
DOI:10.4028/www.scientific.net/ssp.289.205
摘要
Here we report on the results of our theoretical study of hydrogen localization and motion in disordered bcc Ti-V-Cr alloys. The calculations have been carried out within a DFT supercell approach for a certain composition, namely Ti 0 . 33 V 0 . 27 Cr 0 . 4 for H/M = 1/32. It was found that hydrogen is localized in highly distorted tetrahedral sites formed by different metal species. H atoms are displaced towards titanium. The estimation of the hydrogen diffusion parameters provides the activation energy value of 0.126 eV and the diffusion coefficient at 294 K equal to 1.9 10 - 10 m/s 2 that is in good agreement with available experimental data.
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