Abstract
Quasi-harmonic lattice dynamics reveal the combined temperature and pressure effects on the structural and mechanical stability of a metal-organic framework, as discussed by Matthew R. Ryder, Alessandro Erba, and co-workers in article number 1900093. A group-subgroup phase transition is identified from phonon softening upon compression, resulting in a reduced bulk modulus and a corresponding change of the pressure derivative of the bulk modulus from positive to negative.
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