Molecular dynamics simulation of hydrogen and helium trapping in tungsten

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Molecular dynamics simulation of hydrogen and helium trapping in tungsten. / Grigorev, Petr; Zinovev, Aleksandr; Terentyev, Dmitry; Bonny, Giovanni; Zhurkin, Evgeni E.; Van Oost, Guido; Noterdaeme, J.M.

In: Journal of Nuclear Materials, Vol. 508, 25.05.2018, p. 451-458.

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Grigorev, Petr ; Zinovev, Aleksandr ; Terentyev, Dmitry ; Bonny, Giovanni ; Zhurkin, Evgeni E. ; Van Oost, Guido ; Noterdaeme, J.M. / Molecular dynamics simulation of hydrogen and helium trapping in tungsten. In: Journal of Nuclear Materials. 2018 ; Vol. 508. pp. 451-458.

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@article{2f4102d89efd4230b86668dc2b7c7b52,
title = "Molecular dynamics simulation of hydrogen and helium trapping in tungsten",
abstract = "Tungsten has been chosen as the divertor armour material in ITER and is the main candidate material for plasma-facing components for future fusion reactors. Interaction of plasma components with the material leads to degradation of the performance and thus the lifetime of the in-vessel components. On top of that special attention is drawn to tritium retention in the reactors vessel from a safety point of view, since tritium is radioactive material. In order to gain better understanding of the mechanisms driving accumulation of plasma components in the material and subsequent degradation of the material, atomistic simulations are employed. The focus of this work is on so-called self trapping of H and He atoms or, in other words, Frenkel pair formation in bulk tungsten in the presence of H and He atoms. Two versions of a model embedded atom interatomic potential and a bond order potential were tested by comparing it with ab initio data regarding the binding properties of pure He and He-H-Vacancy clusters and energetics of Frenkel pair formation. As a result of Molecular Dynamics simulations at finite temperature, the values of critical H concentration needed for the generation of a Frenkel pair in the presence of He clusters were obtained. The results show that the critical H concentration decreases with the size of He cluster present in the simulation cell and thus, Frenkel pair formation by H is facilitated in the presence of He clusters in the material.",
keywords = "Tungsten, Plasma facing material, Hydrogen retention, Helium, Molecular dynamics",
author = "Petr Grigorev and Aleksandr Zinovev and Dmitry Terentyev and Giovanni Bonny and Zhurkin, {Evgeni E.} and {Van Oost}, Guido and J.M. Noterdaeme",
note = "Score=10",
year = "2018",
month = may,
day = "25",
doi = "10.1016/j.jnucmat.2018.05.052",
language = "English",
volume = "508",
pages = "451--458",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",

}

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TY - JOUR

T1 - Molecular dynamics simulation of hydrogen and helium trapping in tungsten

AU - Grigorev, Petr

AU - Zinovev, Aleksandr

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Zhurkin, Evgeni E.

AU - Van Oost, Guido

AU - Noterdaeme, J.M.

N1 - Score=10

PY - 2018/5/25

Y1 - 2018/5/25

N2 - Tungsten has been chosen as the divertor armour material in ITER and is the main candidate material for plasma-facing components for future fusion reactors. Interaction of plasma components with the material leads to degradation of the performance and thus the lifetime of the in-vessel components. On top of that special attention is drawn to tritium retention in the reactors vessel from a safety point of view, since tritium is radioactive material. In order to gain better understanding of the mechanisms driving accumulation of plasma components in the material and subsequent degradation of the material, atomistic simulations are employed. The focus of this work is on so-called self trapping of H and He atoms or, in other words, Frenkel pair formation in bulk tungsten in the presence of H and He atoms. Two versions of a model embedded atom interatomic potential and a bond order potential were tested by comparing it with ab initio data regarding the binding properties of pure He and He-H-Vacancy clusters and energetics of Frenkel pair formation. As a result of Molecular Dynamics simulations at finite temperature, the values of critical H concentration needed for the generation of a Frenkel pair in the presence of He clusters were obtained. The results show that the critical H concentration decreases with the size of He cluster present in the simulation cell and thus, Frenkel pair formation by H is facilitated in the presence of He clusters in the material.

AB - Tungsten has been chosen as the divertor armour material in ITER and is the main candidate material for plasma-facing components for future fusion reactors. Interaction of plasma components with the material leads to degradation of the performance and thus the lifetime of the in-vessel components. On top of that special attention is drawn to tritium retention in the reactors vessel from a safety point of view, since tritium is radioactive material. In order to gain better understanding of the mechanisms driving accumulation of plasma components in the material and subsequent degradation of the material, atomistic simulations are employed. The focus of this work is on so-called self trapping of H and He atoms or, in other words, Frenkel pair formation in bulk tungsten in the presence of H and He atoms. Two versions of a model embedded atom interatomic potential and a bond order potential were tested by comparing it with ab initio data regarding the binding properties of pure He and He-H-Vacancy clusters and energetics of Frenkel pair formation. As a result of Molecular Dynamics simulations at finite temperature, the values of critical H concentration needed for the generation of a Frenkel pair in the presence of He clusters were obtained. The results show that the critical H concentration decreases with the size of He cluster present in the simulation cell and thus, Frenkel pair formation by H is facilitated in the presence of He clusters in the material.

KW - Tungsten

KW - Plasma facing material

KW - Hydrogen retention

KW - Helium

KW - Molecular dynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/29974482

U2 - 10.1016/j.jnucmat.2018.05.052

DO - 10.1016/j.jnucmat.2018.05.052

M3 - Article

VL - 508

SP - 451

EP - 458

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -

ID: 4183591