Hydrogen diffusion behavior in N doped ZnO: First-principles study

2008 ◽  
Vol 103 (11) ◽  
pp. 113706 ◽  
Author(s):  
J. Hu ◽  
H. Y. He ◽  
B. C. Pan
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
Diffusion Behavior ◽  
First Principles Study ◽  
Doped Zno

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3

Magnetism in transition-metal-doped ZnO: A first-principles study

2012 ◽  
Vol 112 (2) ◽  
pp. 023913 ◽  
Author(s):  
Gangxu Gu ◽  
Gang Xiang ◽  
Jia Luo ◽  
Hongtao Ren ◽  
Mu Lan ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Doped Zno ◽  
Metal Doped

First-principles study of hydrogen diffusion inα−Al2O3and liquid alumina

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
A. B. Belonoshko ◽  
A. Rosengren ◽  
Q. Dong ◽  
G. Hultquist ◽  
C. Leygraf
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Liquid Alumina

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

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Magnetic Properties ◽  
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A first-principles study on Al-doped ZnO growth polarity on sapphire (0001) surface

2016 ◽  
Vol 114 (6) ◽  
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Author(s):  
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