A tungsten-rhenium interatomic potential for point defect studies

作者：Setyawan, Wahyu^*; Gao, Ning; Kurtz, Richard J.

来源：Journal of Applied Physics, 2018, 123(20): 205102.

DOI：10.1063/1.5030113

• GENERALIZED GRADIENT APPROXIMATION
• FUSION POWER-PLANTS
• NEUTRON-IRRADIATION
• AB-INITIO
• TRANSITION-METALS
• 1ST-PRINCIPLES CALCULATIONS
• ATOMISTIC SIMULATION
• MOLECULAR-DYNAMICS
• RADIATION DEFECTS
• TRANSMUTATION

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the sigma and chi intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K). Published by AIP Publishing.

• 出版日期2018-5-28
• 单位中国科学院近代物理研究所