Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material.

ABSTRACT: Highly anharmonic thermal vibrations may serve as a source of structural instabilities resulting in phase transitions, chemical reactions and even the mechanical disintegration of a material. Ab initio calculations model thermal motion within a harmonic or sometimes quasi-harmonic approximation and must be complimented by experimental data on temperature-dependent vibrational frequencies. Here multi-temperature atomic displacement parameters (ADPs), derived from a single-crystal synchrotron diffraction experiment, are used to characterize low-frequency lattice vibrations in the α-FOX-7 layered structure. It is shown that despite the limited quality of the data, the extracted frequencies are reasonably close to those derived from inelastic scattering, Raman measurements and density function

SUBMITTER: Aree T 

PROVIDER: S-EPMC9254589 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature