Modeling of hydrogen desorption from tungsten surface

Hydrogen retention in metallic plasma-facing components is among key-issues for future fusion devices. For tungsten, which has been chosen as divertor material in ITER, hydrogen desorption parameters experimentally measured for fusion-related conditions show large discrepancies. In this paper, we th...

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Bibliographic Details
Published in:Journal of nuclear materials 2015-08, Vol.463, p.263-267
Main Authors: Guterl, J., Smirnov, R.D., Krasheninnikov, S.I., Uberuaga, B., Voter, A.F., Perez, D.
Format: Article
Language:English
Subjects:
Clustering
Desorption
Hydrogen
Hydrogen recombinations
Mathematical models
Simulation
Surface chemistry
Tungsten
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Summary:Hydrogen retention in metallic plasma-facing components is among key-issues for future fusion devices. For tungsten, which has been chosen as divertor material in ITER, hydrogen desorption parameters experimentally measured for fusion-related conditions show large discrepancies. In this paper, we therefore investigate hydrogen recombination and desorption on tungsten surfaces using molecular dynamics simulations and accelerated molecular dynamics simulations to analyze adsorption states, diffusion, hydrogen recombination into molecules, and clustering of hydrogen on tungsten surfaces. The quality of tungsten hydrogen interatomic potential is discussed in the light of MD simulations results, showing that three body interactions in current interatomic potential do not allow to reproduce hydrogen molecular recombination and desorption. Effects of surface hydrogen clustering on hydrogen desorption are analyzed by introducing a kinetic model describing the competition between surface diffusion, clustering and recombination. Different desorption regimes are identified and reproduce some aspects of desorption regimes experimentally observed.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2014.12.086