Ab initio study of the stability of H-He clusters at lattice defects in tungsten

Research output: Contribution to journalArticle

Standard

Ab initio study of the stability of H-He clusters at lattice defects in tungsten. / Bakaev, Alexander; Terentyev, Dmitry; Zhurkin, Evgeni E.

In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 478, 01.09.2020, p. 269-273.

Research output: Contribution to journalArticle

Harvard

Bakaev, A, Terentyev, D & Zhurkin, EE 2020, 'Ab initio study of the stability of H-He clusters at lattice defects in tungsten', Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol. 478, pp. 269-273. https://doi.org/10.1016/j.nimb.2020.06.033

APA

Bakaev, A., Terentyev, D., & Zhurkin, E. E. (2020). Ab initio study of the stability of H-He clusters at lattice defects in tungsten. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 478, 269-273. https://doi.org/10.1016/j.nimb.2020.06.033

Vancouver

Bakaev A, Terentyev D, Zhurkin EE. Ab initio study of the stability of H-He clusters at lattice defects in tungsten. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2020 Sep 1;478:269-273. https://doi.org/10.1016/j.nimb.2020.06.033

Author

Bakaev, Alexander ; Terentyev, Dmitry ; Zhurkin, Evgeni E. / Ab initio study of the stability of H-He clusters at lattice defects in tungsten. In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2020 ; Vol. 478. pp. 269-273.

Bibtex - Download

@article{6ee1650e918942d098fffebb08b76d0a,
title = "Ab initio study of the stability of H-He clusters at lattice defects in tungsten",
abstract = "The interaction of a H-He pair embedded in various types of lattice defects in the bcc tungsten, such as vacancies, tilt grain boundaries, a core of screw and edge dislocations has been studied using ab initio calculations. It is shown that H-vacancy and He-vacancy clusters are weaker traps for He and H single atoms, respectively, as compared to a single vacancy. H or He atom, solely, is strongly attracted to the studied grain boundary interfaces, while the mutual H-He interaction is negligible (close to the interaction in vacuum) if both atoms are placed in the adjacent trapping sites located on the grain boundary. The H-He pair placed in the core of the screw or edge dislocation exhibits the binding energy of ~0.2–0.3 eV, which is close to the H-He attraction in the bulk W. The ground-state configurations for H-He dimers located in various lattice defects in W were rationalized on the basis of atomic structure visualizations, bond analysis and charge density distributions. The obtained data are discussed in the frame of the thermal desorption spectroscopy results offering a better understanding of the detrapping stages of He and H isotopes under mixed plasma exposure conditions.",
keywords = "Dislocations, Grain boundaries, Hydrogen, Helium, Tungsten, Ab initio",
author = "Alexander Bakaev and Dmitry Terentyev and Zhurkin, {Evgeni E.}",
note = "Score=10",
year = "2020",
month = "9",
day = "1",
doi = "10.1016/j.nimb.2020.06.033",
language = "English",
volume = "478",
pages = "269--273",
journal = "Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms",
issn = "0168-583X",
publisher = "Elsevier",

}

RIS - Download

TY - JOUR

T1 - Ab initio study of the stability of H-He clusters at lattice defects in tungsten

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Zhurkin, Evgeni E.

N1 - Score=10

PY - 2020/9/1

Y1 - 2020/9/1

N2 - The interaction of a H-He pair embedded in various types of lattice defects in the bcc tungsten, such as vacancies, tilt grain boundaries, a core of screw and edge dislocations has been studied using ab initio calculations. It is shown that H-vacancy and He-vacancy clusters are weaker traps for He and H single atoms, respectively, as compared to a single vacancy. H or He atom, solely, is strongly attracted to the studied grain boundary interfaces, while the mutual H-He interaction is negligible (close to the interaction in vacuum) if both atoms are placed in the adjacent trapping sites located on the grain boundary. The H-He pair placed in the core of the screw or edge dislocation exhibits the binding energy of ~0.2–0.3 eV, which is close to the H-He attraction in the bulk W. The ground-state configurations for H-He dimers located in various lattice defects in W were rationalized on the basis of atomic structure visualizations, bond analysis and charge density distributions. The obtained data are discussed in the frame of the thermal desorption spectroscopy results offering a better understanding of the detrapping stages of He and H isotopes under mixed plasma exposure conditions.

AB - The interaction of a H-He pair embedded in various types of lattice defects in the bcc tungsten, such as vacancies, tilt grain boundaries, a core of screw and edge dislocations has been studied using ab initio calculations. It is shown that H-vacancy and He-vacancy clusters are weaker traps for He and H single atoms, respectively, as compared to a single vacancy. H or He atom, solely, is strongly attracted to the studied grain boundary interfaces, while the mutual H-He interaction is negligible (close to the interaction in vacuum) if both atoms are placed in the adjacent trapping sites located on the grain boundary. The H-He pair placed in the core of the screw or edge dislocation exhibits the binding energy of ~0.2–0.3 eV, which is close to the H-He attraction in the bulk W. The ground-state configurations for H-He dimers located in various lattice defects in W were rationalized on the basis of atomic structure visualizations, bond analysis and charge density distributions. The obtained data are discussed in the frame of the thermal desorption spectroscopy results offering a better understanding of the detrapping stages of He and H isotopes under mixed plasma exposure conditions.

KW - Dislocations

KW - Grain boundaries

KW - Hydrogen

KW - Helium

KW - Tungsten

KW - Ab initio

UR - https://ecm.sckcen.be/OTCS/llisapi.dll?func=ll&objId=39459178&objAction=download

U2 - 10.1016/j.nimb.2020.06.033

DO - 10.1016/j.nimb.2020.06.033

M3 - Article

VL - 478

SP - 269

EP - 273

JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

SN - 0168-583X

ER -

ID: 6864107