Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics

Research output: Contribution to journalArticle

Standard

Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics. / Terentyev, Dmitry; Bonny, Giovanni; Grigorev, Peter; Zhurkin, Evgeni E.; Van Oost, Guido; Noterdaeme, Jean-Marie.

In: Journal of Nuclear Materials, Vol. 474, 01.06.2016, p. 143-149.

Research output: Contribution to journalArticle

Harvard

Terentyev, D, Bonny, G, Grigorev, P, Zhurkin, EE, Van Oost, G & Noterdaeme, J-M 2016, 'Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics', Journal of Nuclear Materials, vol. 474, pp. 143-149. https://doi.org/10.1016/j.jnucmat.2016.03.022

APA

Terentyev, D., Bonny, G., Grigorev, P., Zhurkin, E. E., Van Oost, G., & Noterdaeme, J-M. (2016). Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics. Journal of Nuclear Materials, 474, 143-149. https://doi.org/10.1016/j.jnucmat.2016.03.022

Vancouver

Terentyev D, Bonny G, Grigorev P, Zhurkin EE, Van Oost G, Noterdaeme J-M. Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics. Journal of Nuclear Materials. 2016 Jun 1;474:143-149. https://doi.org/10.1016/j.jnucmat.2016.03.022

Author

Terentyev, Dmitry ; Bonny, Giovanni ; Grigorev, Peter ; Zhurkin, Evgeni E. ; Van Oost, Guido ; Noterdaeme, Jean-Marie. / Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics. In: Journal of Nuclear Materials. 2016 ; Vol. 474. pp. 143-149.

Bibtex - Download

@article{df59fe8d1f284bd2b95536a0fa31682a,
title = "Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics",
abstract = "Tungsten is a primary candidate material for plasma facing components in fusion reactors. Interaction of plasma components with the material is unavoidable and will lead to degradation of the performance and the lifetime of the in-vessel omponents. In order to gain better understanding the mechanisms driving the material degradation at atomic level, atomistic simulations are employed. In this work we study migration, stability and self-trapping properties of pure helium and mixed helium-hydrogen clusters in tungsten by means of molecular dynamics simulations. We test two versions of an embedded atom model interatomic potential by comparing it with ab initio data regarding the binding properties of He clusters. By nalysing the trajectories of the clusters during molecular dynamics simulations at finite temperatures we obtain the diffusion parameters. The results show that the diffusivity of mixed clusters is significantly lower, than that of pure helium clusters. The latter suggest that the formation of mixed clusters during mixed hydrogen helium plasma exposure will affect the helium diffusivity in the material.",
keywords = "mobility, hydrogen, helium, tungsten, Molecular Dynamics",
author = "Dmitry Terentyev and Giovanni Bonny and Peter Grigorev and Zhurkin, {Evgeni E.} and {Van Oost}, Guido and Jean-Marie Noterdaeme",
note = "Score=10",
year = "2016",
month = "6",
day = "1",
doi = "10.1016/j.jnucmat.2016.03.022",
language = "English",
volume = "474",
pages = "143--149",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",

}

RIS - Download

TY - JOUR

T1 - Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Grigorev, Peter

AU - Zhurkin, Evgeni E.

AU - Van Oost, Guido

AU - Noterdaeme, Jean-Marie

N1 - Score=10

PY - 2016/6/1

Y1 - 2016/6/1

N2 - Tungsten is a primary candidate material for plasma facing components in fusion reactors. Interaction of plasma components with the material is unavoidable and will lead to degradation of the performance and the lifetime of the in-vessel omponents. In order to gain better understanding the mechanisms driving the material degradation at atomic level, atomistic simulations are employed. In this work we study migration, stability and self-trapping properties of pure helium and mixed helium-hydrogen clusters in tungsten by means of molecular dynamics simulations. We test two versions of an embedded atom model interatomic potential by comparing it with ab initio data regarding the binding properties of He clusters. By nalysing the trajectories of the clusters during molecular dynamics simulations at finite temperatures we obtain the diffusion parameters. The results show that the diffusivity of mixed clusters is significantly lower, than that of pure helium clusters. The latter suggest that the formation of mixed clusters during mixed hydrogen helium plasma exposure will affect the helium diffusivity in the material.

AB - Tungsten is a primary candidate material for plasma facing components in fusion reactors. Interaction of plasma components with the material is unavoidable and will lead to degradation of the performance and the lifetime of the in-vessel omponents. In order to gain better understanding the mechanisms driving the material degradation at atomic level, atomistic simulations are employed. In this work we study migration, stability and self-trapping properties of pure helium and mixed helium-hydrogen clusters in tungsten by means of molecular dynamics simulations. We test two versions of an embedded atom model interatomic potential by comparing it with ab initio data regarding the binding properties of He clusters. By nalysing the trajectories of the clusters during molecular dynamics simulations at finite temperatures we obtain the diffusion parameters. The results show that the diffusivity of mixed clusters is significantly lower, than that of pure helium clusters. The latter suggest that the formation of mixed clusters during mixed hydrogen helium plasma exposure will affect the helium diffusivity in the material.

KW - mobility

KW - hydrogen

KW - helium

KW - tungsten

KW - Molecular Dynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/22132313

U2 - 10.1016/j.jnucmat.2016.03.022

DO - 10.1016/j.jnucmat.2016.03.022

M3 - Article

VL - 474

SP - 143

EP - 149

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -

ID: 2179085