Title

Radionuclide Incorporation in Negative Thermal Expansion a-Zr(WO4)2: A Density Functional Theory Study

Document Type

Article

Publication Date

2-4-2020

Publication Title

Chemical Physics Letters

Volume

744

First page number:

1

Last page number:

5

Abstract

The incorporation of uranium, plutonium and technetium in the negative thermal expansion (NTE) a-Zr(WO4)2 has been investigated within the framework of density functional theory (DFT). It is found that the vacancy formation energies of the charged vacancies are overall larger than that of its counterpart neutral Frenkel defects and Schottky defects. DFT calculations suggest that U and Pu substitutions for the Zr site are preferred in a-Zr(WO4)2. In case of Tc substitution, both Tc(IV) for the Zr site and Tc(VII) for the W site are considered under oxygen-poor and oxygen-rich conditions, while Tc(VII) substitution can be improved significantly by including Y2O3 (charge compensation).

Keywords

Radionuclide incorporation; Negative thermal expansion; Zirconium tungstate

Disciplines

Physics

Language

English

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