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Lattice Dynamics: Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework (Adv. Theory Simul. 11/2019)
Author(s) -
Ryder Matthew R.,
Maul Jefferson,
Civalleri Bartolomeo,
Erba Alessandro
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201970038
Subject(s) - softening , bulk modulus , phonon , condensed matter physics , lattice (music) , phase transition , materials science , modulus , physics , thermodynamics , composite material , acoustics
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.