We have constructed analytical bond-order potentials of W-He and H-He for a W-H-He system. In combination with previously self-developed W-H potential [J. Nucl. Mater. 408, 12 (2011)] 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.
Revised: July 25, 2012 |
Published: July 1, 2012
Citation
Li X., X. Shu, Y. Liu, Y. Yu, F. Gao, and G.H. Lu. 2012.Analytical W-He and H-He interatomic potentials for a W-H-He system.Journal of Nuclear Materials 426, no. 1-3:31–37.PNNL-SA-86534.doi:10.1016/j.jnucmat.2012.03.039