First-principle investigation of doping effects on mechanical and thermodynamic properties of Y2SiO5

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Abstract

We investigate the variation of elastic stiffness moduli and the thermodynamic properties of yttrium orthosilicate (Y2SiO5, YSO) under various doping concentrations of Eu3+ ions. The model is based on a low temperature approximation (T<<θD), and the plane-wave density functional theory (DFT) is used to carry out the calculations. The results show that the Eu3+ ions primarily occupy the Y1 site of the basic molecule for all applied concentrations. The overall shear, bulk, and Young's moduli exhibit a decreasing trend with increasing Eu3+ concentration. The overall anisotropy shows a very small increase with increasing concentration. The Debye temperature as well as the Grünesien parameter for each concentration are predicted. Lastly, the predicted heat capacity at constant volume is calculated and compared to experimental values. Our study reveals that there is almost linear relationship between concentration and mechanical properties of YSO. The decrease of the Grünesien parameter with concentration increase might decrease the anharmonic effects in YSO, although this effect is small. In addition, the change in heat capacity with concentration rise is negligible.

Original languageEnglish
Article number103739
JournalMechanics of Materials
Volume154
DOIs
Publication statusPublished - 2021

Subject classification (UKÄ)

  • Metallurgy and Metallic Materials

Keywords

  • Debye temperature
  • Density functional theory
  • Elastic moduli
  • Heat capacity
  • Monoclinic
  • Rare-earth doping

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