Analytical W-He and H-He interatomic potentials for a W-H-He system

XC Li and XL Shu and YN Liu and Y Yu and F Gao and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 426, 31-37 (2012).

DOI: 10.1016/j.jnucmat.2012.03.039

We have constructed W-He and H-He analytical bond-order potentials for a W-H-He system. In combination with the previously self-developed W-H potential X.-C. Li, X. Shu, Y.-N. Liu, F. Gao, G.-H. Lu, J. Nucl. Mater. 408 (2011) 12 and the Hartree-Fock-dispersion pair potential (Aziz-potential) for He-He interactions, we demonstrate that such potentials behave well for reproducing various properties of the W-H-He system such as defect formation energies, structural properties, and diffusion barriers. Such potentials can be employed to model both the He behaviours and the H-He synergetic effects in the W-H-He system. (C) 2012 Elsevier B.V. All rights reserved.

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