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

作者：Li, Xiao-Chun; Shu, Xiaolin; Liu, Yi-Nan; Yu, Yi; Gao, F.; Lu, Guang-Hong^*

来源：Journal of Nuclear Materials, 2012, 426(1-3): 31-37.

DOI：10.1016/j.jnucmat.2012.03.039

• MOLECULAR-DYNAMICS
• TUNGSTEN
• HELIUM
• HYDROGEN
• DEUTERIUM
• SIMULATIONS
• DIFFUSIVITY
• IRRADIATION
• RETENTION
• IONS

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.

• 出版日期2012-7
• 单位北京航空航天大学