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Incorporation of Trivalent Lanthanide (Ln) in Powellite by Ca<sub>1-</sub><i><sub>x</sub></i>Na<sub>0.5<i>x</i></sub>Ln<sub>0.5<i>x</i></sub>MoO<sub>4</sub> Solid Solution Formation.

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Rare-Earth Orthophosphates From Atomistic Simulations.

Yaqi Ji1,2, Piotr M Kowalski1,2, Philip Kegler1,2

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Frontiers in Chemistry
|April 20, 2019
PubMed
Summary

Lanthanide phosphates show promise for nuclear waste immobilization. Advanced simulations reveal their structural, thermodynamic, and radiation damage properties, enhancing understanding for long-term performance and geothermometry applications.

Keywords:
atomistic simulationsceramicsmonazitenuclear waste managementrare-earth phosphatessolid solutionsthermodynamicsxenotime

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Area of Science:

  • Materials Science
  • Nuclear Engineering
  • Computational Chemistry

Background:

  • Lanthanide phosphates (LnPO4) are investigated as nuclear waste immobilization materials.
  • Actinides like Pu, Np, Am, and Cm require stable containment solutions.

Purpose of the Study:

  • To investigate the properties of lanthanide phosphates using advanced atomistic simulations.
  • To understand the long-term performance and stability of these materials for nuclear waste applications.
  • To explore applications beyond nuclear waste, such as in geothermometry.

Main Methods:

  • Advanced atomistic simulation methods were employed to compute structural, thermochemical, thermodynamic, and radiation damage parameters.
  • Joint atomistic modeling and experimental research were conducted.
  • A state-of-the-art model for monazite-xenotime solubilities was derived.

Main Results:

  • Computed various properties of lanthanide phosphates on the atomic scale.
  • Demonstrated the potential of lanthanide phosphates for immobilizing Pu and minor actinides.
  • Derived a model for monazite-xenotime solubilities, relevant for geothermometry.
  • Discussed the maximum Pu load in lanthanide-phosphate monazites.

Conclusions:

  • Atomistic simulations provide crucial insights into the behavior of nuclear waste materials.
  • Lanthanide phosphates exhibit excellent properties for nuclear waste immobilization and have potential in geothermometry.
  • Joint modeling and experimental efforts enhance the understanding of material performance.