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Updated: Jun 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A Be-W interatomic potential
C Björkas1, K O E Henriksson, M Probst
1EURATOM/Tekes, Department of Physics, University of Helsinki, PO Box 43, FI-00014, Finland. carolina.bjorkas@helsinki.fi
Abstract:
In this work, an interatomic potential for the beryllium-tungsten system is derived. It is the final piece of a potential puzzle, now containing all possible interactions between the fusion reactor materials beryllium, tungsten and carbon as well as the plasma hydrogen isotopes. The potential is suitable for plasma-wall interaction simulations and can describe the intermetallic Be(2)W and Be(12)W phases. The interaction energy between a Be surface and a W atom, and vice versa, agrees qualitatively with ab initio calculations. The potential can also reasonably describe Be(x)W(y) molecules with x, y = 1, 2, 3, 4.
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