Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; Poineau, Frederic

doi:10.1016/j.cplett.2017.10.065

Title: Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2017.10.065· OSTI ID:1411613

Kim, Eunja ^[1]; Weck, Philippe F. ^[2]; Borjas, Rosendo ^[3]; Poineau, Frederic ^[3]

Univ. of Nevada, Las Vegas, NV (United States). Department of Physics and Astronomy
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States). Department of Chemistry

For this research, 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. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1411613

Alternate ID(s):: OSTI ID: 1576822

Report Number(s):: SAND-2017-9739J; PII: S0009261417310084; TRN: US1800250

Journal Information:: Chemical Physics Letters, Vol. 691, Issue C; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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Cited By (2)

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations Borjas Nevarez, Rosendo; Kim, Eunja; Childs, Bradley C. SN Applied Sciences, Vol. 1, Issue 5 https://doi.org/10.1007/s42452-019-0410-y	journal	April 2019
Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations Borjas Nevarez, Rosendo; Kim, Eunja; Childs, Bradley C. Springer https://doi.org/10.5167/uzh-184231	text	January 2019

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