Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
Abstract
Quasi-harmonic lattice-dynamical calculations are performed to investigate the combined effect of temperature and pressure on the structural and mechanical properties of a prototypical metal–organic framework material: MOF-5. The softening upon compression of an phonon mode at the Γ point in the high-symmetry F structure is identified, which leads to a symmetry reduction and a group–subgroup phase transition to a low-symmetry F phase for compressions larger than 0.8%. The effect of the symmetry reduction on the equation-of-state of MOF-5 is investigated, which provides a static bulk modulus K reducing from 17 to 14 GPa and a corresponding change of (pressure derivative of K) from positive to negative. The effect of pressure on the negative thermal expansion of the framework and on its mechanical response is analyzed. The evolution of the mechanical anisotropy of MOF-5 as a function of pressure is also determined, which allows identifying the occurrence of a shear-induced mechanical instability at 0.45 GPa.
- Authors:
-
[2];
[2]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Torino (Italy)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1607147
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Theory and Simulations
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2513-0390
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ryder, Matthew R., Maul, Jefferson, Civalleri, Bartolomeo, and Erba, Alessandro. Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework. United States: N. p., 2019.
Web. doi:10.1002/adts.201900093.
Ryder, Matthew R., Maul, Jefferson, Civalleri, Bartolomeo, & Erba, Alessandro. Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework. United States. https://doi.org/10.1002/adts.201900093
Ryder, Matthew R., Maul, Jefferson, Civalleri, Bartolomeo, and Erba, Alessandro. Fri .
"Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework". United States. https://doi.org/10.1002/adts.201900093. https://www.osti.gov/servlets/purl/1607147.
@article{osti_1607147,
title = {Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework},
author = {Ryder, Matthew R. and Maul, Jefferson and Civalleri, Bartolomeo and Erba, Alessandro},
abstractNote = {Quasi-harmonic lattice-dynamical calculations are performed to investigate the combined effect of temperature and pressure on the structural and mechanical properties of a prototypical metal–organic framework material: MOF-5. The softening upon compression of an A 2 g phonon mode at the Γ point in the high-symmetry F m 3 ¯ m structure is identified, which leads to a symmetry reduction and a group–subgroup phase transition to a low-symmetry F m 3 ¯ phase for compressions larger than 0.8%. The effect of the symmetry reduction on the equation-of-state of MOF-5 is investigated, which provides a static bulk modulus K reducing from 17 to 14 GPa and a corresponding change of K ' (pressure derivative of K) from positive to negative. The effect of pressure on the negative thermal expansion of the framework and on its mechanical response is analyzed. The evolution of the mechanical anisotropy of MOF-5 as a function of pressure is also determined, which allows identifying the occurrence of a shear-induced mechanical instability at 0.45 GPa.},
doi = {10.1002/adts.201900093},
journal = {Advanced Theory and Simulations},
number = 11,
volume = 2,
place = {United States},
year = {2019},
month = {7}
}
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Figures / Tables:
FIG. 1: Equation-of-state (EOS) of MOF-5. (a) the energy-volume EOS of the high-symmetry F$m\bar{3}m$ phase of MOF-5 as computed with (B3LYP-D3, red line) and without (B3LYP, blue line) the inclusion of dispersive interactions. (b) comparison between the energy-volume EOS of MOF-5 in its high-symmetry (F$m\bar{3}m$, continuous line) and low-symmetry phasemore »
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