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.
Original languageEnglish
Article number111953
JournalComputational Materials Science
Publication statusPublished - 2023 Feb

Subject classification (UKÄ)

  • Condensed Matter Physics
  • Applied Mechanics
  • Metallurgy and Metallic Materials


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