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Elastic properties of amorphous TiNiSn

Music, Denis ; Hajas, Balint ; Mayrhofer, Paul ; Khayyamifar, Sana ; Sadowski, Grzegorz ; Hektor, Johan and Olsson, Pär LU (2026) In Journal of Physics: Condensed Matter 38(5).
Abstract
The elastic properties of amorphous TiNiSn, a promising half-Heusler system for flexible and wearable devices, were investigated using experimental and theoretical methods. Nanoindentation measurements performed on amorphous TiNiSn thin film grown by magnetron sputtering yielded an elastic (Young’s) modulus value of 132 GPa. To corroborate this result, density functional theory (DFT) calculations and two machine learning models were employed, where the latter were trained on available literature data. The DFT-derived elastic modulus of amorphous TiNiSn is 113 GPa (stress-free conditions), which is 15% lower than the experimental value. However, when hydrostatic stress is considered, arising from possible thermal loads and ion bombardment... (More)
The elastic properties of amorphous TiNiSn, a promising half-Heusler system for flexible and wearable devices, were investigated using experimental and theoretical methods. Nanoindentation measurements performed on amorphous TiNiSn thin film grown by magnetron sputtering yielded an elastic (Young’s) modulus value of 132 GPa. To corroborate this result, density functional theory (DFT) calculations and two machine learning models were employed, where the latter were trained on available literature data. The DFT-derived elastic modulus of amorphous TiNiSn is 113 GPa (stress-free conditions), which is 15% lower than the experimental value. However, when hydrostatic stress is considered, arising from possible thermal loads and ion bombardment during thin film synthesis, the difference is reduced to 5%. Electronic structure analysis reveals that amorphous TiNiSn exhibits predominantly covalent bonding with a minor metallic contribution, which is consistent with the measured elastic modulus. Although both machine learning models underestimate the experimental modulus more than DFT, the theoretical results enhance understanding of the elastic behaviour of amorphous TiNiSn and highlight its potential for future applications in flexible microelectronic systems. (Less)
Abstract (Swedish)
The elastic properties of amorphous TiNiSn, a promising half-Heusler system for flexible and wearable devices, were investigated using experimental and theoretical methods. Nanoindentation measurements performed on amorphous TiNiSn thin film grown by magnetron sputtering yielded an elastic (Young’s) modulus value of 132 GPa. To corroborate this result, density functional theory (DFT) calculations and two machine learning models were employed, where the latter were trained on available literature data. The DFT-derived elastic modulus of amorphous TiNiSn is 113 GPa (stress-free conditions), which is 15% lower than the experimental value. However, when hydrostatic stress is considered, arising from possible thermal loads and ion bombardment... (More)
The elastic properties of amorphous TiNiSn, a promising half-Heusler system for flexible and wearable devices, were investigated using experimental and theoretical methods. Nanoindentation measurements performed on amorphous TiNiSn thin film grown by magnetron sputtering yielded an elastic (Young’s) modulus value of 132 GPa. To corroborate this result, density functional theory (DFT) calculations and two machine learning models were employed, where the latter were trained on available literature data. The DFT-derived elastic modulus of amorphous TiNiSn is 113 GPa (stress-free conditions), which is 15% lower than the experimental value. However, when hydrostatic stress is considered, arising from possible thermal loads and ion bombardment during thin film synthesis, the difference is reduced to 5%. Electronic structure analysis reveals that amorphous TiNiSn exhibits predominantly covalent bonding with a minor metallic contribution, which is consistent with the measured elastic modulus. Although both machine learning models underestimate the experimental modulus more than DFT, the theoretical results enhance understanding of the elastic behaviour of amorphous TiNiSn and highlight its potential for future applications in flexible microelectronic systems. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Amorphous, TiNiSn, Density functional theory, Elasticity, Machine learning
in
Journal of Physics: Condensed Matter
volume
38
issue
5
article number
055701
pages
10 pages
publisher
IOP Publishing
ISSN
1361-648X
DOI
10.1088/1361-648X/ae3c75
language
English
LU publication?
yes
id
af1049fe-34aa-47bf-9590-2ba57783e352
date added to LUP
2026-02-06 07:07:24
date last changed
2026-02-17 15:16:09
@article{af1049fe-34aa-47bf-9590-2ba57783e352,
  abstract     = {{The elastic properties of amorphous TiNiSn, a promising half-Heusler system for flexible and wearable devices, were investigated using experimental and theoretical methods. Nanoindentation measurements performed on amorphous TiNiSn thin film grown by magnetron sputtering yielded an elastic (Young’s) modulus value of 132 GPa. To corroborate this result, density functional theory (DFT) calculations and two machine learning models were employed, where the latter were trained on available literature data. The DFT-derived elastic modulus of amorphous TiNiSn is 113 GPa (stress-free conditions), which is 15% lower than the experimental value. However, when hydrostatic stress is considered, arising from possible thermal loads and ion bombardment during thin film synthesis, the difference is reduced to 5%. Electronic structure analysis reveals that amorphous TiNiSn exhibits predominantly covalent bonding with a minor metallic contribution, which is consistent with the measured elastic modulus. Although both machine learning models underestimate the experimental modulus more than DFT, the theoretical results enhance understanding of the elastic behaviour of amorphous TiNiSn and highlight its potential for future applications in flexible microelectronic systems.}},
  author       = {{Music, Denis and Hajas, Balint and Mayrhofer, Paul and Khayyamifar, Sana and Sadowski, Grzegorz and Hektor, Johan and Olsson, Pär}},
  issn         = {{1361-648X}},
  keywords     = {{Amorphous; TiNiSn; Density functional theory; Elasticity; Machine learning}},
  language     = {{eng}},
  month        = {{02}},
  number       = {{5}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics: Condensed Matter}},
  title        = {{Elastic properties of amorphous TiNiSn}},
  url          = {{https://lup.lub.lu.se/search/files/241592805/Music_2026_J._Phys._Condens._Matter_38_055701.pdf}},
  doi          = {{10.1088/1361-648X/ae3c75}},
  volume       = {{38}},
  year         = {{2026}},
}