QuasiHarmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
Abstract
Quasiharmonic latticedynamical 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: MOF5. The softening upon compression of an ${A}_{2g}$ phonon mode at the Γ point in the highsymmetry F $m\overline{3}m$ structure is identified, which leads to a symmetry reduction and a group–subgroup phase transition to a lowsymmetry F $m\overline{3}$ phase for compressions larger than 0.8%. The effect of the symmetry reduction on the equationofstate of MOF5 is investigated, which provides a static bulk modulus K reducing from 17 to 14 GPa and a corresponding change of ${K}^{\text{'}}$ (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 MOF5 as a function of pressure is also determined, which allows identifying the occurrence of a shearinduced mechanical instability at 0.45 GPa.
 Authors:

 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:
 AC0500OR22725
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Advanced Theory and Simulations
 Additional Journal Information:
 Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 25130390
 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. QuasiHarmonic 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. QuasiHarmonic 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 .
"QuasiHarmonic 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 = {QuasiHarmonic Lattice Dynamics of a Prototypical Metal–Organic Framework},
author = {Ryder, Matthew R. and Maul, Jefferson and Civalleri, Bartolomeo and Erba, Alessandro},
abstractNote = {Quasiharmonic latticedynamical 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: MOF5. The softening upon compression of an A 2 g phonon mode at the Γ point in the highsymmetry F m 3 ¯ m structure is identified, which leads to a symmetry reduction and a group–subgroup phase transition to a lowsymmetry F m 3 ¯ phase for compressions larger than 0.8%. The effect of the symmetry reduction on the equationofstate of MOF5 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 MOF5 as a function of pressure is also determined, which allows identifying the occurrence of a shearinduced 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}
}
Web of Science
Figures / Tables:
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