Azeem, M.M.; Wang, Q. Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores. J. Compos. Sci.2023, 7, 413.
Azeem, M.M.; Wang, Q. Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores. J. Compos. Sci. 2023, 7, 413.
Azeem, M.M.; Wang, Q. Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores. J. Compos. Sci.2023, 7, 413.
Azeem, M.M.; Wang, Q. Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores. J. Compos. Sci. 2023, 7, 413.
Abstract
Pyrochlore oxides (A2B2O7) are potential nuclear waste substrate material due to their superior radiation resistance properties. We performed molecular dynamics simulations to study the structural properties and displacement cascades in ytterbium titanate pyrochlore (Yb2Ti2O7). We computed threshold displacement energy ( Ed ) and lattice constant ( ao) of Yb2Ti2O7. The effect of displacement cascades in Yb2Ti2O7 of recoils of energies 1 keV, 2 keV, 5 keV, 10 keV in different crystallographic directions ([100], [110], [111]) were studied. The number of defects is found to be proportional to the energy of incident PKA. Additionally, the Ed of pyrochlore is computed and it exhibits anisotropy. Furthermore, radiation damage in high-entropy pyrochlore (HEPy) i.e., YbYTiZrO7, YbGdTiZrO7 , Yb0.5Y0.5Eu0.5Gd0.5TiZrO7 were investigated and compared with Yb2Ti2O7. It was found that HEPy have a larger Ed as compared with Yb2Ti2O7 which exhibits characteristic of lower radiation damage resistance than HEPy. Our simulation proposed that HEPy alloys are more radiation resistant than individual pyrochlore constituents . This work will provide atomic insights in developing substrate materials for nuclear waste applications.
Chemistry and Materials Science, Ceramics and Composites
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