The Depths of Hydrogen and Helium Bubbles in Tungsten: A Comparison

The role of self-trapping and defect trapping of hydrogen and helium implanted into tungsten has been investigated using density functional theory (DFT) calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations (KMCSs). The potential energy curves of hydrogen or helium pairs...

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Bibliographic Details
Published in:Fusion science and technology 2006-07, Vol.50 (1), p.43-57
Main Authors: Henriksson, K. O. E., Nordlund, K., Krasheninnikov, A., Keinonen, J.
Format: Article
Language:English
Subjects:
atomistic simulations
augmented-wave method
blister formation
bubbles
field-ion microscope
flux deuterium plasma
glow-discharge
irradiation
isotope retention
light gases
low-energy helium
polycrystalline tungsten
transition-metals
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Summary:The role of self-trapping and defect trapping of hydrogen and helium implanted into tungsten has been investigated using density functional theory (DFT) calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations (KMCSs). The potential energy curves of hydrogen or helium pairs were obtained by molecular dynamics, and the energy of the most essential states was checked with DFT. Under assumptions of bubble formation due to trapping by similiar impurity atoms (self-trapping) or defects, KMCSs were carried out using parameters from implantation experiments. The results indicate that self-trapping plays no (or a very small) role in hydrogen bubble formation, whereas helium bubbles form due to strong self-trapping.
ISSN:1536-1055
1943-7641
1943-7641
DOI:10.13182/FST06-A1219