Scholarlink

<p>Owing to environmental hazards and decline of fossil fuels, there is an urgent need of transition of energy technology, from conventional sources to sustainable clean energy, to fulfill the increasing future energy demand. This requires exploration of novel energy sources and technologies for sustainable clean energy development. In this regard, nuclear and thermoelectric energies are potential alternatives. This study delves into a systematic investigation and computational analysis of temperature, pressure and/or chemical potential dependent phonon dynamics, thermodynamic, and thermoelectric properties of ThO to explore its potential for sustainable clean energy production. For the computation of the target properties, implication of the Ab initio quantum method is employed based on density functional perturbation theory. The study focuses on determining the key structural attributes of ThO, including the equilibrium lattice parameter, bulk modulus, and the first-order derivative of the bulk modulus, achieved by fitting the third-order Birch–Murnaghan equations of state. It is noteworthy that the computed lattice constant closely approximates the values obtained experimentally. Additionally, the research encompasses the assessment of vibrational density of states and phonon dispersion along high symmetry paths of crystal structure. Particular significance is the confirmation of positive optical and acoustic frequencies, affirming the dynamical stability of the geometric structure. The study also pinpoints Einstein’s frequency of approximately 9.59 THz for ThO. Furthermore, this work explores the intricate interplay between thermophysical properties, temperature, pressure, and chemical potential utilizing the quasi-harmonic Debye model. It is evident that, under any given pressure, the bulk modulus experiences a reduction as temperature ascends, consequently leading to an increase in ThO’s compressibility. Notably, the simulation outcomes underscore the dominant influence of temperature on vibrational heat capacity as compared to the effect of pressure.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Computational quantum insights into phonon dynamics and thermophysical performance of an actinide-oxide ceramic at high temperatures/pressures

  • 期刊论文

  • 发表日期：

    2026年7月20日

查看全文
  • M. H. Sahafi,
  • Azmat Iqbal Bashir

摘要

Owing to environmental hazards and decline of fossil fuels, there is an urgent need of transition of energy technology, from conventional sources to sustainable clean energy, to fulfill the increasing future energy demand. This requires exploration of novel energy sources and technologies for sustainable clean energy development. In this regard, nuclear and thermoelectric energies are potential alternatives. This study delves into a systematic investigation and computational analysis of temperature, pressure and/or chemical potential dependent phonon dynamics, thermodynamic, and thermoelectric properties of ThO to explore its potential for sustainable clean energy production. For the computation of the target properties, implication of the Ab initio quantum method is employed based on density functional perturbation theory. The study focuses on determining the key structural attributes of ThO, including the equilibrium lattice parameter, bulk modulus, and the first-order derivative of the bulk modulus, achieved by fitting the third-order Birch–Murnaghan equations of state. It is noteworthy that the computed lattice constant closely approximates the values obtained experimentally. Additionally, the research encompasses the assessment of vibrational density of states and phonon dispersion along high symmetry paths of crystal structure. Particular significance is the confirmation of positive optical and acoustic frequencies, affirming the dynamical stability of the geometric structure. The study also pinpoints Einstein’s frequency of approximately 9.59 THz for ThO. Furthermore, this work explores the intricate interplay between thermophysical properties, temperature, pressure, and chemical potential utilizing the quasi-harmonic Debye model. It is evident that, under any given pressure, the bulk modulus experiences a reduction as temperature ascends, consequently leading to an increase in ThO’s compressibility. Notably, the simulation outcomes underscore the dominant influence of temperature on vibrational heat capacity as compared to the effect of pressure.