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Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations

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Abstract
The interaction of H and He interstitial atoms with 1/2 < 1 1 1 > and < 1 0 0 > loops in tungsten (W) was studied by means of Molecular Static and Molecular Dynamics simulations. A recently developed interatomic potential was benchmarked using data for dislocation loops obtained earlier with two other W potentials available in literature. Molecular Static calculations demonstrated that 1/2 < 1 1 1 > loops feature a wide spectrum of the binding energy with a maximum value of 1.1 eV for H and 1.93 eV for He as compared to 0.89 eV and 1.56 eV for a straight 1/2 < 1 1 1 >{1 1 0} edge dislocation. For < 1 0 0 > loops, the values of the binding energy were found to be 1.63 eV and 2.87 eV for H and He, respectively. These results help to better understand the role played by dislocation loops in H/He retention in tungsten. Based on the obtained results, a contribution of the considered dislocation loops to the trapping and retention under plasma exposure is discussed. (C) 2016 Elsevier B.V. All rights reserved.
Keywords
MOLECULAR-DYNAMICS, CLUSTERS, HE, Hydrogen retention, Helium, Tungsten, Dislocation loops, Molecular, Dynamics

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Chicago
Grigorev, Petr, Alexander Bakaev, Dmitry Terentyev, Guido Van Oost, Jean-Marie Noterdaeme, and Evgeny E Zhurkin. 2017. “Interaction of Hydrogen and Helium with Nanometric Dislocation Loops in Tungsten Assessed by Atomistic Calculations.” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions with Materials and Atoms 393: 164–168.
APA
Grigorev, P., Bakaev, A., Terentyev, D., Van Oost, G., Noterdaeme, J.-M., & Zhurkin, E. E. (2017). Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 164–168. Presented at the 13th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES).
Vancouver
1.
Grigorev P, Bakaev A, Terentyev D, Van Oost G, Noterdaeme J-M, Zhurkin EE. Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. Amsterdam: Elsevier Science Bv; 2017;393:164–8.
MLA
Grigorev, Petr, Alexander Bakaev, Dmitry Terentyev, et al. “Interaction of Hydrogen and Helium with Nanometric Dislocation Loops in Tungsten Assessed by Atomistic Calculations.” NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 393 (2017): 164–168. Print.
@article{8517418,
  abstract     = {The interaction of H and He interstitial atoms with 1/2 {\textlangle} 1 1 1 {\textrangle} and {\textlangle} 1 0 0 {\textrangle} loops in tungsten (W) was studied by means of Molecular Static and Molecular Dynamics simulations. A recently developed interatomic potential was benchmarked using data for dislocation loops obtained earlier with two other W potentials available in literature. Molecular Static calculations demonstrated that 1/2 {\textlangle} 1 1 1 {\textrangle} loops feature a wide spectrum of the binding energy with a maximum value of 1.1 eV for H and 1.93 eV for He as compared to 0.89 eV and 1.56 eV for a straight 1/2 {\textlangle} 1 1 1 {\textrangle}\{1 1 0\} edge dislocation. For {\textlangle} 1 0 0 {\textrangle} loops, the values of the binding energy were found to be 1.63 eV and 2.87 eV for H and He, respectively. These results help to better understand the role played by dislocation loops in H/He retention in tungsten. Based on the obtained results, a contribution of the considered dislocation loops to the trapping and retention under plasma exposure is discussed. (C) 2016 Elsevier B.V. All rights reserved.},
  author       = {Grigorev, Petr and Bakaev, Alexander and Terentyev, Dmitry and Van Oost, Guido and Noterdaeme, Jean-Marie and Zhurkin, Evgeny E},
  issn         = {0168-583X},
  journal      = {NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS},
  keyword      = {MOLECULAR-DYNAMICS,CLUSTERS,HE,Hydrogen retention,Helium,Tungsten,Dislocation loops,Molecular,Dynamics},
  language     = {eng},
  location     = {Loughborough Univ, Loughborough, ENGLAND},
  pages        = {164--168},
  publisher    = {Elsevier Science Bv},
  title        = {Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations},
  url          = {http://dx.doi.org/10.1016/j.nimb.2016.10.036},
  volume       = {393},
  year         = {2017},
}

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