Ab initio thermo-elasticity of 𝛿-MH𝑥 (M=Zr, Ti)

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In the present work, we report the results of a systematic ab initio study of the thermo-elastic properties of δδMH1.5 (M=Zr, Ti). This investigation serves three purposes: (i) Elucidate the fully anisotropic temperature dependent elastic constants of hydrides, (ii) address discrepancies in thermal expansion data reported in the literature and (iii) provide input data for thermodynamic-based phase-transformation modelling. Due to a reduced contribution from the vibrational free energy to the strain energy, in agreement with experimental observations we find that the temperature dependent stiffness of hydrides vary to a much lesser degree than the matrix. For δδ-ZrH1.5, we further find that Zener’s anisotropy ratio varies with temperature. Regarding the linear thermal expansion, our results indicate that it is highly temperature dependent. With the exception of a few outliers, our DFT data concurs well with experimental data, if the temperature range over which it was measured is taken into account.
TidskriftComputational Materials Science
StatusPublished - 2023 feb.

Ă„mnesklassifikation (UKĂ„)

  • Den kondenserade materiens fysik
  • Teknisk mekanik
  • Metallurgi och metalliska material


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