Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system

Juslin, Niklas; Erhart, Paul; Träskelin, Petra; Nord, J.; Henriksson, Krister O. E.; Nordlund, K.; Salonen, E.; Albe, Karsten

doi:10.1063/1.2149492

Cited by 263 publications

(204 citation statements)

References 73 publications

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“…In the literature three semi-empirical potentials exist for WHe [10,31,32] and two for WH [33,34]. From those potentials, the ones by Wilson et al [31] and Henriksson et al [32] predict opposite stability for He in an octahedral and tetrahedral position.…”

Section: Methodsmentioning

confidence: 99%

On the binding of nanometric hydrogen–helium clusters in tungsten

Bonny

Grigorev

Terentyev

2014

J. Phys.: Condens. Matter

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In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten-hydrogen-helium (W-H-He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H-He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H-He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V-He complexes, indicating that H-He interaction does influence the release of hydrogen.

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Section: Methodsmentioning

confidence: 99%

On the binding of nanometric hydrogen–helium clusters in tungsten

Bonny

Grigorev

Terentyev

2014

J. Phys.: Condens. Matter

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“…For compounds of different types of materials, far fewer potentials are available, but since the Tersoff and Finnis-Sinclair-like potentials are fundamentally similar, 188,196 a Tersoff-like formalism has proven to be useful in development of potentials for carbides, oxides, and nitrides. [196][197][198][199][200] Although these potentials have been fitted to reproduce a large number of reference systems, the drawback of the empirical approach is its low transferability ͑the ability to describe systems different from those used for fitting the parameters, for example, correctly describe defect behavior͒. Nevertheless, the methods have been demonstrated to give valuable results.…”

Section: B Molecular Dynamics With Empirical Potentialsmentioning

confidence: 99%

Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

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944

591

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A common misconception is that the irradiation of solids with energetic electrons and ions has exclusively detrimental effects on the properties of target materials. In addition to the well-known cases of doping of bulk semiconductors and ion beam nitriding of steels, recent experiments show that irradiation can also have beneficial effects on nanostructured systems. Electron or ion beams may serve as tools to synthesize nanoclusters and nanowires, change their morphology in a controllable manner, and tailor their mechanical, electronic, and even magnetic properties. Harnessing irradiation as a tool for modifying material properties at the nanoscale requires having the full microscopic picture of defect production and annealing in nanotargets. In this article, we review recent progress in the understanding of effects of irradiation on various zero-dimensional and one-dimensional nanoscale systems, such as semiconductor and metal nanoclusters and nanowires, nanotubes, and fullerenes. We also consider the two-dimensional nanosystem graphene due to its similarity with carbon nanotubes. We dwell on both theoretical and experimental results and discuss at length not only the physics behind irradiation effects in nanostructures but also the technical applicability of irradiation for the engineering of nanosystems.

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“…The interaction of hydrogen with tungsten has been calculated based on a classical many-body bond-order potential [14] V = V (r 1 , . .…”

Section: Modeling Detailsmentioning

confidence: 99%

Molecular dynamics study of grain boundary diffusion of hydrogen in tungsten

et al. 2011

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Abstract. Understanding the influence of the microstructure of tungsten on hydrogen transport is crucial for the use of tungsten as first-wall material in fusion reactors. Here we report results from molecular dynamics and transition state studies on the influence of grain boundaries in tungsten on the transport of hydrogen. An exhaustive mapping of possible minimum activation energy migration trajectories for hydrogen as trace impurity reveals a strongly modified activation energy distribution in the neighborhood of grain boundaries together with an altered connectivity matrix. The results indicate that grain boundaries in polycrystalline tungsten may provide an important transport channel, especially for neutron damaged tungsten.

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Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system

Cited by 263 publications

References 73 publications

On the binding of nanometric hydrogen–helium clusters in tungsten

On the binding of nanometric hydrogen–helium clusters in tungsten

Ion and electron irradiation-induced effects in nanostructured materials

Molecular dynamics study of grain boundary diffusion of hydrogen in tungsten

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