A study on the effects of copper/zirconium interface on irradiation-induced point defect evolution by molecular dynamics simulation
摘要
Nanomultilayer composites exhibit high strength and good radiation resistance due to high density of interfaces. In this work, molecular dynamics simulations were used to study the interaction between Cu/Zr interface and point defects during displacement cascades. By decreasing the distance of the primary knock-on atom (PKA) from the interface, the distinct simulation results were obtained for the two cases that PKA was initially set on Cu or Zr side. At formation stage, the peak number of point defect firstly increases and then decreases when the PKA was firstly placed on the Cu side, while the peak number of point defect firstly increases and then increases at a higher rate for the case of Zr side. At recombination stage, the surviving number of point defects both firstly increases and then decreases with the distance decreasing no matter the PKA was initially set on Cu or Zr side. For analyzing these results, the formation energy and migration energy for vacancies and interstitials were measured. It was found that the formation and recombination of point defects were both prominent in Cu due to the lower formation energy and migration energy barrier than those in Zr. The Cu/Zr interfaces can significantly affect the evolution of point defects due to the reduction in formation energy and migration energy near the interface, and can also effectively regulate their distribution due to the difference in formation energy and migration energy on each side of Cu/Zr interface. The results of this research can provide design guidance for regulating the anti-irradiation performance of nanomultilayer composites.