Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores
M. Mustafa Azeem,
Qingyu Wang
Abstract:Pyrochlore oxides (A2B2O7) are potential nuclear waste substrate materials 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) and high-entropy alloys (HEPy), e.g., YbYTiZrO7, YbGdTiZrO7, and Yb0.5Y0.5Eu0.5Gd0.5TiZrO7. We computed lattice constants (LC) (ao) and threshold displacement energy (Ed). Furthermore, the calculation for ao and ionic radius (rionic) we… Show more
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