Effect of radiation and substitution of Ce4+ at Zr site in Y4Zr3O12 using collision cascades: a molecular dynamics simulation study

Ado, Mohammed; Wang, Qingyu; Ibrahim, Sherif A.; Adede, Simon Ochieng

doi:10.1080/00223131.2022.2122615

Cited by 3 publications

(1 citation statement)

References 59 publications

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“…The resulting functions are plotted in Figure 2. The connected potentials for cation-anion/anion-anion are computed through Table 1, while cation-cations are defined by pair style automatically computed by LAMMPS as mentioned in the previous studies [58,59].…”

Section: Interatomic Potentialmentioning

confidence: 99%

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Azeem,

Wang

2023

J. Compos. Sci.

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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) were performed by substituting a combination of cations at the A and B sites of the original pyrochlore structure. Our simulation results have demonstrated that the lattice constant is proportional to the ionic radius, i.e., ao α rionic. Moreover, the effect of displacement cascades of recoils of energies 1 keV, 2 keV, 5 keV, and 10 keV in different crystallographic directions ([100], [110], [111]) was studied. The number of defects is found to be proportional to the energy of incident primary knock-on atoms (PKA). Additionally, the Ed of pyrochlore exhibits anisotropy. We also observed that HEPy has a larger Ed as compared with Yb2Ti2O7. This establishes that Yb2Ti2O7 has characteristics of lower radiation damage resistance than HEPy. Our displacement cascade simulation result proposes that HEPy alloys have more tendency for trapping defects. This work will provide atomic insights into developing substrate materials for nuclear waste applications.

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Section: Interatomic Potentialmentioning

confidence: 99%

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Azeem,

Wang

2023

J. Compos. Sci.

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Molecular dynamics simulation study of the effect of Ce ⁴⁺ incorporation at Zr site on the threshold displacement energy in Y ₄ Zr ₃ O ₁₂ material

Ado,

Wang,

Ibrahim

et al. 2024

Journal of Nuclear Science and Technology

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Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High Entropy Pyrochlores

Azeem,

Wang

2023

Preprint

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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.

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Effect of radiation and substitution of Ce⁴⁺ at Zr site in Y₄Zr₃O₁₂ using collision cascades: a molecular dynamics simulation study

Cited by 3 publications

References 59 publications

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Molecular dynamics simulation study of the effect of Ce ⁴⁺ incorporation at Zr site on the threshold displacement energy in Y ₄ Zr ₃ O ₁₂ material

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High Entropy Pyrochlores

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Effect of radiation and substitution of Ce4+ at Zr site in Y4Zr3O12 using collision cascades: a molecular dynamics simulation study

Cited by 3 publications

References 59 publications

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High-Entropy Pyrochlores

Molecular dynamics simulation study of the effect of Ce 4+ incorporation at Zr site on the threshold displacement energy in Y 4 Zr 3 O 12 material

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High Entropy Pyrochlores

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Effect of radiation and substitution of Ce⁴⁺ at Zr site in Y₄Zr₃O₁₂ using collision cascades: a molecular dynamics simulation study

Molecular dynamics simulation study of the effect of Ce ⁴⁺ incorporation at Zr site on the threshold displacement energy in Y ₄ Zr ₃ O ₁₂ material