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<p>Owing to decline of conventional energy sources and hazards of fossil-based energy sources, it is essential to harness clean and renewable energy sources and technologies for a sustainable energy supply. In this regard, thermoelectric and nuclear energies are of great interest. In particular, nuclear energy based on actinide ceramic based fertile nuclear fuels (e.g. U-238 and Th-232) are best candidates for sustainable and renewable clean energy supply. Actinide ceramic materials are potential candidates to harness clean thermoelectric and nuclear energy. This research is first attempt to present a systematic analysis on the structural, phonon dynamics, mechanical properties, elastic anisotropy, and thermodynamics of an actinide-chalcogenide ceramic, i.e., uranium monosulphide. Implementation of projector augmented-wave pseudopotentials is executed within the first-principles density functional theoretical quantum approach. The equilibrium lattice parameters computed at the ambient conditions of pressure and temperature revealed good agreement with the reported experimental data. The stress–strain method was employed to compute the elastic coefficients at thermal equilibrium conditions. The stable dynamical configuration of the ceramic is predicted by computing the elastic coefficients satisfying the Born-Huang criterion of stability. The computed Pugh’s indicator (<i>B/G</i>) is 3.6, yielding the ductile nature of the ceramic alloy. The anisotropic nature of this alloy is ensured through the analysis of the universal anisotropy index. Thermodynamic stability of the compound is ensured from the positive phonon-frequency dispersion spectrum computed by the density functional perturbation theory, revealing a reasonable agreement with the experimental data. The computed Debye temperature from the elastic constants is also consistent with experimental values. The quasi-harmonic Debye model is employed to compute the thermodynamic properties including the volumetric thermal expansion, adiabatic bulk modulus, thermal entropy, Grüneisen parameter, and isochoric heat capacity at high pressures and temperatures. Computed results predict that the entropy at high temperatures is more influenced by pressure than at low temperatures.</p>

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Density-functional quantum insights on the phonon dynamics, mechanical and thermochemical performance of metal actinide ceramics

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • M. H. Sahafi,
  • Azmat Iqbal Bashir

摘要

Owing to decline of conventional energy sources and hazards of fossil-based energy sources, it is essential to harness clean and renewable energy sources and technologies for a sustainable energy supply. In this regard, thermoelectric and nuclear energies are of great interest. In particular, nuclear energy based on actinide ceramic based fertile nuclear fuels (e.g. U-238 and Th-232) are best candidates for sustainable and renewable clean energy supply. Actinide ceramic materials are potential candidates to harness clean thermoelectric and nuclear energy. This research is first attempt to present a systematic analysis on the structural, phonon dynamics, mechanical properties, elastic anisotropy, and thermodynamics of an actinide-chalcogenide ceramic, i.e., uranium monosulphide. Implementation of projector augmented-wave pseudopotentials is executed within the first-principles density functional theoretical quantum approach. The equilibrium lattice parameters computed at the ambient conditions of pressure and temperature revealed good agreement with the reported experimental data. The stress–strain method was employed to compute the elastic coefficients at thermal equilibrium conditions. The stable dynamical configuration of the ceramic is predicted by computing the elastic coefficients satisfying the Born-Huang criterion of stability. The computed Pugh’s indicator (B/G) is 3.6, yielding the ductile nature of the ceramic alloy. The anisotropic nature of this alloy is ensured through the analysis of the universal anisotropy index. Thermodynamic stability of the compound is ensured from the positive phonon-frequency dispersion spectrum computed by the density functional perturbation theory, revealing a reasonable agreement with the experimental data. The computed Debye temperature from the elastic constants is also consistent with experimental values. The quasi-harmonic Debye model is employed to compute the thermodynamic properties including the volumetric thermal expansion, adiabatic bulk modulus, thermal entropy, Grüneisen parameter, and isochoric heat capacity at high pressures and temperatures. Computed results predict that the entropy at high temperatures is more influenced by pressure than at low temperatures.