Structural and electronic properties of Fe-Zr intermetallics incorporating s-, p- and d-block fission metals

Abstract Structural and electronic properties of c-Fe 2 Zr, t-FeZr 2 and o-FeZr 3 intermetallic phases in the presence of s-, p- and d -block fission metals (FMs), viz., Rb, Sr, In, Sn, Sb, Te, Cs, Ba, Y, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd are studied using density functional theory (DFT). The mono-vacancy and di-vacancy formation energies of Fe and Zr in these intermetallics are also calculated. It has been found that s -block FMs are less weakly bounded to the intermetallics than the p − and d − block FMs. The solution energies of p − and d − block fission atoms are either slightly positive or negative. The high solution energies of s-block FMs suggest that these FMs are highly insoluble in the Fe-Zr intermetallics. The solution energy hierarchy of the FMs follow the trend as Cs > Rb > Ba > Sr > Ag > Cd > Y > Mo > Nb > In > Te > Sn > Tc > Sb > Pd > Ru > Rh. We also report the site preferences of these FMs in Fe-Zr intermetallics based on their incorporation/solution energies. The electronic property analysis indicate a predominant metallic bonding with small covalent and ionic contributions. Finally, these intermetallics have been compared in terms of their potentials to accommodate these FMs.