809 Molecular dynamics study on hydrogen diffusion in aluminum

2011 ◽  
Vol 2011.24 (0) ◽  
pp. 242-243
Author(s):  
Kenji Nishimura
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Diffusion

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

scholarly journals Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Xiaoming Du
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrogen Diffusion ◽  
Mean Free Path ◽  
The Self ◽  
Dynamics Simulation ◽  
Pulse Field ◽  
Self Diffusion ◽  
Hydrogen Molecules ◽  
Dynamics Simulations

The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1to 3.66 × 10−8 m2·s−1which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.

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

Experimental and Molecular Dynamics Simulation Based Investigations on Hydrogen Embrittlement Behavior of Chromium Electroplated 4340 Steel

2021 ◽  
pp. 1-32
Author(s):  
Ozge Dogan ◽  
Mehmet Fazil Kapci ◽  
Volkan Esat ◽  
Burak Bal
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Embrittlement ◽  
Hydrogen Diffusion ◽  
Dynamics Simulation ◽  
Tensile Response ◽  
4340 Steel ◽  
Similar Chemical ◽  
Simulation Based ◽  
Chromium Electroplating ◽  
Electroplating Process

Abstract In this study chromium electroplating process, corresponding hydrogen embrittlement and the effects of baking on hydrogen diffusion are investigated. Three types of materials in the form of Raw 4340 steel, Chromium electroplated 4340 steel, and Chromium electroplated & baked 4340 steel are used in order to shed light into the aforementioned processes. Mechanical and microstructural analyses are carried out to observe the effects of hydrogen diffusion. Mechanical analyses show that tensile strength and hardness of the specimens deteriorate after chrome-electroplating process due to the presence of atomic hydrogen. XRD analyses are carried out for material characterization. Microstructural analyses reveal that hydrogen enters into the material with chromium electroplating process, and baking after chromium electroplating process is an effective way to prevent hydrogen embrittlement. Additionally, effects of hydrogen on the tensile response of ?-Fe based microstructure with similar chemical composition of alloying elements are simulated through Molecular Dynamics (MD) method.

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