Lattice Dynamics and Thermomechanical Properties of Zirconium(IV) Chloride: Evidence for Low-temperature Negative Thermal Expansion

Authors

Eunja Kim, University of Nevada, Las VegasFollow
Philippe E. Weck, Sandia National Laboratories
Rosendo Borjas, University of Nevada, Las VegasFollow
Frederic Poineau, University of Nevada, Las VegasFollow

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