DOI: 10.1063/1.2149492. Analytical interatomic potential for modeling nonequilibrium processes in the W–C

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

10.1063/1.2149492

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W, W–C, and W–H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W–H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides.

Bibliography

Juslin, N., Erhart, P., TrÃ¤skelin, P., Nord, J., Henriksson, K. O. E., Nordlund, K., Salonen, E., & Albe, K. (2005). Analytical interatomic potential for modeling nonequilibrium processes in the WâCâH system. Journal of Applied Physics, 98(12).

Authors 8

N. Juslin (first)
P. Erhart (additional)
P. Träskelin (additional)
J. Nord (additional)
K. O. E. Henriksson (additional)
K. Nordlund (additional)
E. Salonen (additional)
K. Albe (additional)

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Dates

Type	When
Created	19 years, 8 months ago (Dec. 23, 2005, 6:06 p.m.)
Deposited	2 years ago (July 31, 2023, 10:19 p.m.)
Indexed	3 weeks, 3 days ago (Aug. 6, 2025, 8:28 a.m.)
Issued	19 years, 8 months ago (Dec. 15, 2005)
Published	19 years, 8 months ago (Dec. 15, 2005)
Published Online	19 years, 8 months ago (Dec. 28, 2005)
Published Print	19 years, 8 months ago (Dec. 15, 2005)

Funders 0

None

BibTeX

@article{Juslin_2005, title={Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system}, volume={98}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.2149492}, DOI={10.1063/1.2149492}, number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Juslin, N. and Erhart, P. and Träskelin, P. and Nord, J. and Henriksson, K. O. E. and Nordlund, K. and Salonen, E. and Albe, K.}, year={2005}, month=dec }

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