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

Olsson, Pär LU (2023) In Computational Materials Science 218.
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Computational Materials Science
volume
218
article number
111953
publisher
Elsevier
external identifiers
  • scopus:85143725005
ISSN
0927-0256
DOI
10.1016/j.commatsci.2022.111953
language
English
LU publication?
yes
id
96fcb758-e95c-4d6d-b54a-e4af35c4d754
date added to LUP
2022-12-09 13:18:32
date last changed
2023-05-13 04:02:57
@article{96fcb758-e95c-4d6d-b54a-e4af35c4d754,
  abstract     = {{In the present work, we report the results of a systematic <em style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, &quot;Times New Roman&quot;, Times, STIXGeneral, &quot;Cambria Math&quot;, &quot;Lucida Sans Unicode&quot;, &quot;Microsoft Sans Serif&quot;, &quot;Segoe UI Symbol&quot;, &quot;Arial Unicode MS&quot;, serif; font-size: 18px;">ab initio</em> 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.}},
  author       = {{Olsson, Pär}},
  issn         = {{0927-0256}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Computational Materials Science}},
  title        = {{<i>Ab initio</i> thermo-elasticity of 𝛿-MH<sub>𝑥</sub> (M=Zr, Ti)}},
  url          = {{https://lup.lub.lu.se/search/files/130749470/Olsson_2023.pdf}},
  doi          = {{10.1016/j.commatsci.2022.111953}},
  volume       = {{218}},
  year         = {{2023}},
}