Lattice Dynamics and Thermomechanical Properties of Zirconium(IV) Chloride: Evidence for Low-temperature Negative Thermal Expansion
Document Type
Article
Publication Date
11-1-2017
Publication Title
Chemical Physics Letters
Volume
691
First page number:
98
Last page number:
102
Abstract
The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K−1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K0=8.7 to 7.0 GPa in the temperature range 0–550 K. The isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.
Disciplines
Biological and Chemical Physics
Language
English
Repository Citation
Kim, E.,
Weck, P. E.,
Borjas, R.,
Poineau, F.
(2017).
Lattice Dynamics and Thermomechanical Properties of Zirconium(IV) Chloride: Evidence for Low-temperature Negative Thermal Expansion.
Chemical Physics Letters, 691
98-102.
http://dx.doi.org/10.1016/j.cplett.2017.10.065