Tight-binding potential model for Re and W-Re alloy

• We have not only improved the existing TB potential for W-W interactions but also developed new potentials for Re-Re and W-Re interactions. • The present tight-binding potential model has good performance in dealing with the structures, mechanical properties, electronic structures and the defect characteristics in W-Re systems. • The present potentials show strong potential for applications in modeling radiation damage in W-Re systems. Due to their excellent physical properties, tungsten (W) metal and its alloys are regarded as the most promising plasma-facing materials in future fusion reactors. The formation of rhenium (Re)-rich clusters induced by high-energy neutron irradiation and transmutation reactions may significantly affect the thermodynamic properties of W. In this work, we extend the previous tight-binding (TB) potential model for pure W to the W-Re binary system. We have not only improved the existing TB potential for W-W interactions but also developed new potentials for Re-Re and W-Re interactions. Benchmark calculations demonstrate that our proposed TB model has good performance in dealing with the structures, mechanical, and electronic properties as well as defect characteristics in these systems. Notably, the model’s predictions for some key irradiation-induced defects involving Re in bulk W show good agreement with the DFT results. Consequently, the present potentials show strong potential for applications in modeling radiation damage in W-Re systems.