Impact of Dilute Amounts of Fission Products on the Mechanical Behavior of Ni

Abstract

Fission products may interact with structural materials in various nuclear energy applications and cause their mechanical performance to deteriorate. Therefore, it is important to study the effects of different fission products on the mechanical properties of structural materials. In this work, nickel was chosen as a model structural material system and dilute amounts of uranium and fission product impurities X = (Tc, Te, Sb, Ce, Eu, and U) up to 4 at % were used. Density functional theory (DFT) calculations were utilized to assess the effects of these substitutional impurities on the elastic behavior of the metal. Additionally, DFT was used to investigate some aspects of plastic response by computing the generalized stacking fault energies on the {111} ⟨112⟩ slip system for all alloying elements and at varying distances away from the stacking fault plane. None of the dopants satisfied the Pugh or Pettifor criteria for embrittlement, and alloying with Tc led to a slight increase in the elasticity of nickel. The phenomenon of Suzuki segregation was observed for all alloying elements, and there was consequently a significant reduction in the intrinsic stacking fault energy. Finally, and based on the analysis of the stacking fault energies, dopants generally led to softening the nickel (except for Tc and Ce), and all of the dopants were correlated with a loss of ductility (except Eu). These findings may be useful to consider in the design of next-generation reactors and nuclear waste management systems.