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

Mirzai, Amin LU ; Ahadi, Aylin LU ; Melin, Solveig LU and Olsson, P. A.T. LU (2021) In Mechanics of Materials 154.
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... (More)

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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Debye temperature, Density functional theory, Elastic moduli, Heat capacity, Monoclinic, Rare-earth doping
in
Mechanics of Materials
volume
154
article number
103739
publisher
Elsevier
external identifiers
  • scopus:85098786940
ISSN
0167-6636
DOI
10.1016/j.mechmat.2020.103739
language
English
LU publication?
yes
id
8dbb7f8a-21a8-4552-9194-4174d4970a60
date added to LUP
2021-01-13 09:29:26
date last changed
2022-04-26 23:29:40
@article{8dbb7f8a-21a8-4552-9194-4174d4970a60,
  abstract     = {{<p>We investigate the variation of elastic stiffness moduli and the thermodynamic properties of yttrium orthosilicate (Y<sub>2</sub>SiO<sub>5</sub>, YSO) under various doping concentrations of Eu<sup>3+</sup> ions. The model is based on a low temperature approximation (T&lt;&lt;θ<sub>D</sub>), and the plane-wave density functional theory (DFT) is used to carry out the calculations. The results show that the Eu<sup>3+</sup> ions primarily occupy the Y<sub>1</sub> site of the basic molecule for all applied concentrations. The overall shear, bulk, and Young's moduli exhibit a decreasing trend with increasing Eu<sup>3+</sup> 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.</p>}},
  author       = {{Mirzai, Amin and Ahadi, Aylin and Melin, Solveig and Olsson, P. A.T.}},
  issn         = {{0167-6636}},
  keywords     = {{Debye temperature; Density functional theory; Elastic moduli; Heat capacity; Monoclinic; Rare-earth doping}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Mechanics of Materials}},
  title        = {{First-principle investigation of doping effects on mechanical and thermodynamic properties of Y<sub>2</sub>SiO<sub>5</sub>}},
  url          = {{http://dx.doi.org/10.1016/j.mechmat.2020.103739}},
  doi          = {{10.1016/j.mechmat.2020.103739}},
  volume       = {{154}},
  year         = {{2021}},
}