Many-body central force potentials for tungsten

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Many-body central force potentials for tungsten. / Bonny, Giovanni; Terentyev, Dmitry; Bakaev, Alexander; Grigorev, Petr; Van Neck, Dimitri; Malerba, Lorenzo (Peer reviewer).

In: Modelling and Simulation in Materials Science and Engineering, Vol. 22, No. 5, 23.06.2014, p. 1-22.

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Bonny, G, Terentyev, D, Bakaev, A, Grigorev, P, Van Neck, D & Malerba, L 2014, 'Many-body central force potentials for tungsten', Modelling and Simulation in Materials Science and Engineering, vol. 22, no. 5, pp. 1-22. https://doi.org/10.1088/0965-0393/22/5/053001

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Vancouver

Bonny G, Terentyev D, Bakaev A, Grigorev P, Van Neck D, Malerba L. Many-body central force potentials for tungsten. Modelling and Simulation in Materials Science and Engineering. 2014 Jun 23;22(5):1-22. https://doi.org/10.1088/0965-0393/22/5/053001

Author

Bonny, Giovanni ; Terentyev, Dmitry ; Bakaev, Alexander ; Grigorev, Petr ; Van Neck, Dimitri ; Malerba, Lorenzo. / Many-body central force potentials for tungsten. In: Modelling and Simulation in Materials Science and Engineering. 2014 ; Vol. 22, No. 5. pp. 1-22.

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@article{243bf0f0dc21497987e235cd4d03d279,
title = "Many-body central force potentials for tungsten",
abstract = "Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials’ degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.",
keywords = "tungsten, interatomic potential, dislocation",
author = "Giovanni Bonny and Dmitry Terentyev and Alexander Bakaev and Petr Grigorev and {Van Neck}, Dimitri and Lorenzo Malerba",
note = "Score = 10",
year = "2014",
month = "6",
day = "23",
doi = "10.1088/0965-0393/22/5/053001",
language = "English",
volume = "22",
pages = "1--22",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP - IOP Publishing",
number = "5",

}

RIS - Download

TY - JOUR

T1 - Many-body central force potentials for tungsten

AU - Bonny, Giovanni

AU - Terentyev, Dmitry

AU - Bakaev, Alexander

AU - Grigorev, Petr

AU - Van Neck, Dimitri

A2 - Malerba, Lorenzo

N1 - Score = 10

PY - 2014/6/23

Y1 - 2014/6/23

N2 - Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials’ degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.

AB - Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials’ degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.

KW - tungsten

KW - interatomic potential

KW - dislocation

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_136483

UR - http://knowledgecentre.sckcen.be/so2/bibref/11728

U2 - 10.1088/0965-0393/22/5/053001

DO - 10.1088/0965-0393/22/5/053001

M3 - Article

VL - 22

SP - 1

EP - 22

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 5

ER -

ID: 113928