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.