Combining Brillouin spectroscopy and machine learned interatomic potentials to probe mechanical properties of metal organic frameworks

Florian P. Lindner*, Nina Strasser, Martin Schultze, Sandro Wieser, Christian Slugovc, Kareem Elsayad, Kristie J. Koski, Egbert Zojer, Caterina Czibula*

*Corresponding author for this work

Research output: Working paperPreprint

Abstract

The mechanical properties of metal-organic frameworks (MOFs) are of high
fundamental and also practical relevance. A particularly intriguing technique for determining
anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly
complex materials like MOFs. In the present contribution, we apply this technique to study a newly
synthesized MOF-type material, referred to as GUT2. We show that when combining the
experiments with state-of-the-art simulations of elastic properties and phonon bands (based on
machine-learned force fields and dispersion-corrected density-functional theory). This provides a
comprehensive understanding of the experimental signals, which are correlated with the
longitudinal and transverse sound velocities. Moreover, even when dealing with comparably small
single crystals, which limit the range of accessible experimental data, combining the insights from
simulations and experiments allows the determination of approximate values for the components
of the elastic tensor of the studied material.
Original languageEnglish
Publication statusPublished - 11 Sept 2024

Keywords

  • cond-mat.mtrl-sci

Fields of Expertise

  • Advanced Materials Science

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