scholarly journals Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum

2016 ◽  
Vol 120 (14) ◽  
pp. 7500-7509 ◽  
Author(s):  
X. W. Zhou ◽  
F. El Gabaly ◽  
V. Stavila ◽  
M. D. Allendorf
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Diffusion ◽  
Dynamics Simulations

Molecular-dynamics simulations of hydrogen diffusion in niobium: Influence of imperfections

1995 ◽  
Vol 52 (6) ◽  
pp. 4162-4170 ◽  
Author(s):  
B. Roux ◽  
H. Jaffrezic ◽  
A. Chevarier ◽  
N. Chevarier ◽  
M. T. Magda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Diffusion ◽  
Dynamics Simulations

A Case for Molecular Hydrogen Being the Mobile H Species in a-Si:H

2000 ◽  
Vol 609 ◽  
Author(s):  
P. A. Fedders
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Hydrogen ◽  
Hydrogen Diffusion ◽  
Hydrogen Transport ◽  
Mobile Species ◽  
Standard Picture ◽  
Dynamics Simulations ◽  
Induced Defects

ABSTRACTThe mechanism (or mechanisms) of hydrogen transport in a-Si:H is of great intrinsic interest but is also important for the understanding of a number of phenomena such as light induced defects. We find that the literature includes many calculations for the activation energy for hydrogen diffusion that are at best misleading and often interpreted incorrectly. In this paper we summarize a number of calculations that apply to particles hopping in complex media and apply the results to a-Si:H. These calculations, coupled with existing estimates of the energy of various H configurations in a-Si:H, show that the standard picture is likely to be incorrect. However, previous work on the mobility of molecular hydrogen in crystalline Si coupled with some molecular dynamics simulations presented in this paper show that the mobile species of hydrogen in a-Si:H may well be molecular.

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