A W-Ne interatomic potential for simulation of neon implantation in tungsten

Marie Backman; Niklas Juslin; Guiyang Huang; Brian D. Wirth

doi:10.1016/j.jnucmat.2016.05.002

A W-Ne interatomic potential for simulation of neon implantation in tungsten

Marie Backman, Niklas Juslin, Guiyang Huang, Brian D. Wirth

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

An interatomic pair potential for W-Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

Original language	English
Pages (from-to)	37-41
Number of pages	5
Journal	Journal of Nuclear Materials
Volume	477
DOIs	https://doi.org/10.1016/j.jnucmat.2016.05.002
State	Published - Aug 15 2016
Externally published	Yes

Funding

Partial financial support for this work was provided through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma–Surface Interactions, funded by the U. S. Department of Energy, Offices of Science, Advanced Scientific Computing Research , and Fusion Energy Sciences . Additional funding was provided through the Plasma–Surface Interactions Science Center, funded by the U. S. Department of Energy, Office of Fusion Energy Sciences under award DE-SC00-02060 and by the U.S. Department of Energy, Office of Fusion Energy Sciences under award DE-SC0006661 .

Funders	Funder number
U.S. Department of Energy	DE-SC0006661
U.S. Department of Energy
Fusion Energy Sciences	DE-SC00-02060
Fusion Energy Sciences

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abstract = "An interatomic pair potential for W-Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.",

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AU - Juslin, Niklas

AU - Huang, Guiyang

AU - Wirth, Brian D.

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AB - An interatomic pair potential for W-Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

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JO - Journal of Nuclear Materials

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ER -

A W-Ne interatomic potential for simulation of neon implantation in tungsten

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