Density functional investigation of fluorite-based Pa2O5 phases: Structure and properties

Liu, Tao; Li, ShiChang; Gao, Tao; Ao, Bing Yun

doi:10.1016/j.cjph.2020.01.004

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Cited by 3 publications

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“…Liu et al 24 performed similar DFT calculations to predict the structure of Pa 2 O 5 based on the crystallographic phases of V 2 O 5 , Nb 2 O 5 , and Ta 2 O 5 . Liu et al 25 extended their investigations to Pa 2 O 5 structures formed from the fluorite structure.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Lontchi

Mason

Vasiliu

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Lontchi

Mason

Vasiliu

et al. 2023

Phys. Chem. Chem. Phys.

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Sand particle induced erosion in oil and gas screens: A review of influencing factors and wear dynamics

Amadi,

Mohyaldinn,

Ridha

2024

Powder Technology

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Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2 from First Principles

Liu,

Yang,

et al. 2024

Physics

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We present a first-principles density functional theory with the Coulomb interaction U (DFT + U) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O2. The various Am aggregation contents were investigated to better understand the impact of Am on the nuclear fuel UO2. The supercell defect models at different scales were used to describe the solid solution (U, Am)O2. The obtained results show that different contents of Am aggregation have a significant impact on the volume and energy of the formation of mixed oxide systems. The results of the electronic structure calculations exhibit no bandgap owing to the mixing of UO2 and AmO2. The mixing enthalpy of the Am aggregation systems is used to describe the phase stability of the solid solution. In particular, the mixing enthalpy of (U, Am)O2 is significantly reduced as the Am content increases. The elastic properties of the (U, Am)O2 mixed oxides have also been compared as a function of the Am content. Moreover, the impacts of the whole Pu aggregation content range on the bulk properties for the (U, Pu)O2 mixed oxides are also discussed.

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Density functional investigation of fluorite-based Pa2O5 phases: Structure and properties

Cited by 3 publications

References 25 publications

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Sand particle induced erosion in oil and gas screens: A review of influencing factors and wear dynamics

Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2 from First Principles

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Density functional investigation of fluorite-based Pa2O5 phases: Structure and properties

Cited by 3 publications

References 25 publications

Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa

Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa

Sand particle induced erosion in oil and gas screens: A review of influencing factors and wear dynamics

Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2 from First Principles

Contact Info

Product

Resources

About

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa