Ab Initio Investigation of Gadolinium Zirconate Pyrochlore for Substantial Nuclear Waste Applications

Yahaya Aliyu; Nura Ibrahim; Babangida Yahaya; Aliyu Muhammad

doi:10.56919/usci.2432.020

Authors

Yahaya Aliyu Department of Physics, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna, Nigeria https://orcid.org/0000-0002-4162-718X
Nura Ibrahim Department of Physics, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna, Nigeria https://orcid.org/0000-0002-0395-7567
Babangida Yahaya Department of Physics, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna, Nigeria https://orcid.org/0009-0005-5109-3352
Aliyu Muhammad Department of Physics, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna, Nigeria

DOI:

https://doi.org/10.56919/usci.2432.020

Keywords:

Electronic properties, Structural properties, DFT, High level waste

Abstract

Study’s Excerpt/Novelty

This study uses density functional theory (DFT) simulations to investigate the structural and electrical properties of gadolinium zirconate pyrochlore (Gd₂Zr₂O₇), a compound considered for high-level nuclear waste immobilization.
The research provides detailed insights into the lattice parameters, band structure, and density of states, revealing the conductive behavior of Gd₂Zr₂O₇ and highlighting its resistance to amorphization.
These findings enhance the understanding of Gd₂Zr₂O₇'s potential as a robust material for nuclear waste containment, offering a scientific basis for future ab initio investigations and practical applications in nuclear waste management.

Full Abstract

Nuclear energy is an alternative low CO₂ emission strategy anticipated to mitigate future high energy demand. Radioactive wastes generated from spent nuclear fuel are the major challenge of utilizing nuclear reactors as a source of energy. Pyrochlore compounds are among the rigorous nuclear waste forms considered for High-level waste immobilization. Density functional theory (DFT) based on first-principles simulations was used to study gadolinium zirconate pyrochlore's structural and electronic characteristics (Gd₂Zr₂O₇). The lattice parameters of optimized Gd₂Zr₂O₇ are α = β = γ = 60.0 ° and a = b = c = 7.635A. The conduction band minimum and valence band maximum structure was discovered to be stable and approached the experimental lattice constant. The overlapping of the conduction and valence bands in Gd₂Zr₂O₇ indicates its conductive behavior in terms of its electrical characteristics. Due to a usual underestimating of band gap energy in DFT based on electron exchange handling, the estimated band gap energy of 0.09 eV differed from experimental measurements. In addition to band gap energy computation, the computed total density of states and projected density of states show different orbital dominations and energy levels. The findings showed that the Gd₂Zr₂O₇ ceramic compound had good resistance to amorphization and could be used for further ab initio investigations.

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Ab Initio Investigation of Gadolinium Zirconate Pyrochlore for Substantial Nuclear Waste Applications

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