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We compared the electronic heat capacity and thermal conductivityThermal conductivity of non-magnetic UNUN and ThNThN. We used Quantum EspressoQuantum ESPRESSO and EPWEPW codes to evaluate the electron densityDensity of states, the electronic heat capacity coefficient, and the electronic heat conductivity. These metallic fuels also have high U/Th densityDensity and therefore are more economical since enrichment is expensive. To examine swellingSwelling (2 × 2 × 2), supercells were used with one He or Xe atom incorporated in one interstitial (tetrahedral for UN and ThNThN, octahedral sites in UO2). We evaluated that UN had 42% more U atoms per unit volume than UO2 and a 55% higher volume increase when accommodating one Xe atom in one interstitial. However, for He volume increase was lower by 27%. Interestingly, even though the Th atoms’ densityDensity in ThNThN was lower than that of U atoms in the UN compound, a similar trend was found in volume increase when incorporating Xe atoms We concluded that for swellingSwelling, the local structural symmetry (tetrahedral versus octahedral sites) was more important than the densityDensity of atoms.

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DFT Studies of Electronic Properties and Swelling of Selected High Density Fuels

  • 会议论文

  • 发表日期：

    2025年

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  • Barbara Szpunar,
  • Jerzy A. Szpunar

摘要

We compared the electronic heat capacity and thermal conductivityThermal conductivity of non-magnetic UNUN and ThNThN. We used Quantum EspressoQuantum ESPRESSO and EPWEPW codes to evaluate the electron densityDensity of states, the electronic heat capacity coefficient, and the electronic heat conductivity. These metallic fuels also have high U/Th densityDensity and therefore are more economical since enrichment is expensive. To examine swellingSwelling (2 × 2 × 2), supercells were used with one He or Xe atom incorporated in one interstitial (tetrahedral for UN and ThNThN, octahedral sites in UO2). We evaluated that UN had 42% more U atoms per unit volume than UO2 and a 55% higher volume increase when accommodating one Xe atom in one interstitial. However, for He volume increase was lower by 27%. Interestingly, even though the Th atoms’ densityDensity in ThNThN was lower than that of U atoms in the UN compound, a similar trend was found in volume increase when incorporating Xe atoms We concluded that for swellingSwelling, the local structural symmetry (tetrahedral versus octahedral sites) was more important than the densityDensity of atoms.