Charge compensation in an irradiation-induced phase of δ-Sc ₄Zr₃O₁₂

The charge compensation mechanism for incorporation of excess Zr in a Sc-Zr-O bixbyite has been reported. EPR spectroscopy was used to determine the relative abundance of Zr³⁺ in both a pristine δ-Sc ₄Zr₃O₁₂ sample and in an irradiated δ-Sc₄Zr₃O₁₂ sample that contains the bixbyite phase. Molecular statics simulations using Buckingham potentials to predict defect volumes associated with the possible mechanisms by which Zr can be substituted onto Sc sites in Sc₂O₃ bixbyite. The DFT calculation suggests a similar creation of filled states below the conduction band when half the oxygen sublattice is replaced. Thus, irradiation can be used to fabricate novel material compositions that are kinetically trapped against decomposition.