Temperature-dependent elastic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi mathvariant="normal">U</mml:mi> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mi>Si</mml:mi> <mml:mn>2</mml:mn> </mml

${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ is a promising accident-tolerant nuclear fuel, yet its elastic properties remain poorly understood because of significant discrepancies between experimental measurements, including bulk moduli ranging from $\ensuremath{\sim}68\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$ (RUS) to $\ensuremath{\sim}107\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$ (XRD), the origin of which has remained unresolved. In this work, we investigate the structural, thermodynamic, and elastic properties of ${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ from 0 to 1500 K using density functional theory in the $\mathrm{DFT}+U$ approach combined with machine-learning-assisted canonical sampling and interatomic potentials. The use of the PBEsol functional and a $U$ value of 2.0 eV enables us to simultaneously suppress the spurious structural distortion of previous calculations and reproduce the experimental equilibrium volume, which is a prerequisite for a reliable determination of the full tetragonal elastic tensor. We further demonstrate that explicit finite-temperature sampling is essential to capture the full thermal softening of the elastic constants, as static calculations at thermally expanded volumes underestimate this effect by up to 30% for certain elastic constants. Finally, we demonstrate that the apparent conflict between high pressure XRD and RUS bulk moduli arises from the pronounced elastic anisotropy of the tetragonal lattice combined with the isotropic approximations used in RUS data analysis and the effects of sample porosity. These findings provide a consistent set of temperature-dependent elastic properties for ${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ and resolve long-standing discrepancies between experimental measurements.

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Publication Details

Journal
Physical Review Materials
Published
2026-08-14
DOI
https://doi.org/10.1103/rk8q-qcq4
Primary Topic
Nuclear Materials and Properties
Type
article
Field-Weighted Citation Impact
0.00

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article

Temperature-dependent elastic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi mathvariant="normal">U</mml:mi> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mi>Si</mml:mi> <mml:mn>2</mml:mn> </mml

Aloïs Castellano, J. Bouchet, Marjorie Bertolus, Xiaofeng Guo et al.
Physical Review Materials
Nuclear Materials and Properties
article

Temperature-dependent elastic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi mathvariant="normal">U</mml:mi> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mi>Si</mml:mi> <mml:mn>2</mml:mn> </mml

Aloïs Castellano, J. Bouchet, Marjorie Bertolus, Xiaofeng Guo, E. Brando
article en

Abstract

${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ is a promising accident-tolerant nuclear fuel, yet its elastic properties remain poorly understood because of significant discrepancies between experimental measurements, including bulk moduli ranging from $\ensuremath{\sim}68\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$ (RUS) to $\ensuremath{\sim}107\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$ (XRD), the origin of which has remained unresolved. In this work, we investigate the structural, thermodynamic, and elastic properties of ${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ from 0 to 1500 K using density functional theory in the $\mathrm{DFT}+U$ approach combined with machine-learning-assisted canonical sampling and interatomic potentials. The use of the PBEsol functional and a $U$ value of 2.0 eV enables us to simultaneously suppress the spurious structural distortion of previous calculations and reproduce the experimental equilibrium volume, which is a prerequisite for a reliable determination of the full tetragonal elastic tensor. We further demonstrate that explicit finite-temperature sampling is essential to capture the full thermal softening of the elastic constants, as static calculations at thermally expanded volumes underestimate this effect by up to 30% for certain elastic constants. Finally, we demonstrate that the apparent conflict between high pressure XRD and RUS bulk moduli arises from the pronounced elastic anisotropy of the tetragonal lattice combined with the isotropic approximations used in RUS data analysis and the effects of sample porosity. These findings provide a consistent set of temperature-dependent elastic properties for ${\mathrm{U}}_{3}{\mathrm{Si}}_{2}$ and resolve long-standing discrepancies between experimental measurements.

Physical Review MaterialsVol. 10(7)
University of Liège (BE), Istituto di Ricerche Economiche e Sociali (IT), Washington State University (US)
European Commission, Grand Équipement National De Calcul Intensif
Openalex Percentile: Top 21%
Nuclear Materials and Properties
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