Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system
2005 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 98, no 12Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2005. Vol. 98, no 12
bond-order potentials, embedded-atom method, transition-metals, tungsten carbide, molecular-dynamics, elastic-constants, tersoff-brenner, plane-wave, ion-beam, energy
IdentifiersURN: urn:nbn:se:kth:diva-15295DOI: 10.1063/1.2149492ISI: 000234339700028OAI: oai:DiVA.org:kth-15295DiVA: diva2:333336
QC 201005252010-08-052010-08-05Bibliographically approved