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Sound velocities and thermodynamical properties of hcp iron at high pressure and temperature

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  • معلومة اضافية
    • Contributors:
      CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)); Commissariat à l'énergie atomique et aux énergies alternatives (CEA); DAM Île-de-France (DAM/DIF); Direction des Applications Militaires (DAM); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA); Institut de recherche sur les systèmes nucléaires pour la production d'énergie bas carbone (CEA - DES) (IRESNE); Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC); Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement IRD : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS); Institut des Sciences de la Terre (ISTerre); Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB Université de Savoie Université de Chambéry )-Centre National de la Recherche Scientifique (CNRS)-Université Gustave Eiffel-Université Grenoble Alpes (UGA)
    • بيانات النشر:
      HAL CCSD
      IOP Publishing
    • الموضوع:
      2022
    • Collection:
      HAL-CEA (Commissariat à l'énergie atomique et aux énergies alternatives)
    • نبذة مختصرة :
      International audience ; Sound velocities and thermodynamical properties of hcp iron have been computed using ab initio calculations over an extended density and temperature range, encompassing the conditions directly relevant for the Earth's inner core. At room temperature, and up to 350 GPa, an excellent agreement is obtained between present results and experimental data for many thermodynamical quantities: phonon density of states, vibrational entropy, heat capacity, Grüneisen parameter and thermal expansion. With increasing temperature, along an isochore, we observe a strong decrease of the phonon frequencies, demonstrating that intrinsic anharmonic effects cannot be neglected. We also carefully compare previous theoretical data for the sound velocities and try to explain the discrepancies observed with experiments. Finally, we propose a temperature dependant Birch's law that we compare with previous experimental work
    • Relation:
      hal-03703963; https://hal.science/hal-03703963; https://hal.science/hal-03703963/document; https://hal.science/hal-03703963/file/Bouchet%2Bet%2Bal_2022_J._Phys.__Condens._Matter_10.1088_1361-648X_ac792f.pdf
    • الرقم المعرف:
      10.1088/1361-648x/ac792f
    • الدخول الالكتروني :
      https://doi.org/10.1088/1361-648x/ac792f
      https://hal.science/hal-03703963
      https://hal.science/hal-03703963/document
      https://hal.science/hal-03703963/file/Bouchet%2Bet%2Bal_2022_J._Phys.__Condens._Matter_10.1088_1361-648X_ac792f.pdf
    • Rights:
      info:eu-repo/semantics/OpenAccess
    • الرقم المعرف:
      edsbas.1C9EC14C