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Ab initio study of interaction of helium with edge and screw dislocations in tungsten

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Abstract
The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of -1.3 and -3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping. (C) 2016 Elsevier B.V. All rights reserved.
Keywords
DENSITY-FUNCTIONAL THEORY, MINOR ALLOYING ELEMENTS, AUGMENTED-WAVE, METHOD, MOLECULAR-DYNAMICS, THERMAL-DESORPTION, FERRITIC STEELS, HYDROGEN, METALS, ATOMS, Dislocations, Helium, Tungsten, Ab initio

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Chicago
Bakaev, Alexander, Dmitry Terentyev, Petr Grigorev, Matthias Posselt, and Evgeny E Zhurkin. 2017. “Ab Initio Study of Interaction of Helium with Edge and Screw Dislocations in Tungsten.” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions with Materials and Atoms 393: 150–154.
APA
Bakaev, A., Terentyev, D., Grigorev, P., Posselt, M., & Zhurkin, E. E. (2017). Ab initio study of interaction of helium with edge and screw dislocations in tungsten. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 150–154. Presented at the 13th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES).
Vancouver
1.
Bakaev A, Terentyev D, Grigorev P, Posselt M, Zhurkin EE. Ab initio study of interaction of helium with edge and screw dislocations in tungsten. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. Amsterdam: Elsevier Science Bv; 2017;393:150–4.
MLA
Bakaev, Alexander, Dmitry Terentyev, Petr Grigorev, et al. “Ab Initio Study of Interaction of Helium with Edge and Screw Dislocations in Tungsten.” NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 393 (2017): 150–154. Print.
@article{8519820,
  abstract     = {The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of -1.3 and -3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping. (C) 2016 Elsevier B.V. All rights reserved.},
  author       = {Bakaev, Alexander and Terentyev, Dmitry and Grigorev, Petr and Posselt, Matthias and Zhurkin, Evgeny E},
  issn         = {0168-583X},
  journal      = {NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS},
  language     = {eng},
  location     = {Loughborough Univ, Loughborough, ENGLAND},
  pages        = {150--154},
  publisher    = {Elsevier Science Bv},
  title        = {Ab initio study of interaction of helium with edge and screw dislocations in tungsten},
  url          = {http://dx.doi.org/10.1016/j.nimb.2016.11.036},
  volume       = {393},
  year         = {2017},
}

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