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

Abstract

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.

Authors:

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

Publication Date:: Wed Nov 01 00:00:00 EDT 2017

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

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

OSTI Identifier:: 1411613

Alternate Identifier(s):: OSTI ID: 1576822

Report Number(s):: SAND-2017-9739J
Journal ID: ISSN 0009-2614; PII: S0009261417310084; TRN: US1800250

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

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 691; Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Kim, Eunja, Weck, Philippe F., Borjas, Rosendo, and Poineau, Frederic. Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion.  United States: N. p., 2017. 
Web.  doi:10.1016/j.cplett.2017.10.065.

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                    Kim, Eunja, Weck, Philippe F., Borjas, Rosendo, & Poineau, Frederic. Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion.  United States.  https://doi.org/10.1016/j.cplett.2017.10.065

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                    Kim, Eunja, Weck, Philippe F., Borjas, Rosendo, and Poineau, Frederic. Wed .  
"Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion".  United States.  https://doi.org/10.1016/j.cplett.2017.10.065.  https://www.osti.gov/servlets/purl/1411613.

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@article{osti_1411613,

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

  author       = {Kim, Eunja and Weck, Philippe F. and Borjas, Rosendo and Poineau, Frederic},

  abstractNote = {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.},

  doi          = {10.1016/j.cplett.2017.10.065},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 691,

  place        = {United States},

  year         = {Wed Nov 01 00:00:00 EDT 2017},

  month        = {Wed Nov 01 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations
journal, April 2019

Borjas Nevarez, Rosendo; Kim, Eunja; Childs, Bradley C.
SN Applied Sciences, Vol. 1, Issue 5
DOI: 10.1007/s42452-019-0410-y

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations
text, January 2019

Borjas Nevarez, Rosendo; Kim, Eunja; Childs, Bradley C.
Springer
DOI: 10.5167/uzh-184231

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Similar Records

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

Abstract

Citation Formats

ZrCl 4 as a new catalyst for ester amidation: an efficient synthesis of h -P2X7R antagonists journal, March 2016

Thermochemical properties of zirconium halides: a review journal, October 1997

Chlorination process applied to zirconium recovery from Zircaloy shavings journal, October 1997

Process Development Studies for Zirconium Recovery/Recycle from used Nuclear Fuel Cladding journal, January 2012

Performance of ZrC-Coated Particle Fuel in Irradiation and Postirradiation Heating Tests journal, November 1992

Heat Capacities at Low Temperatures and Entropies of Zirconium, Zirconium Nitride, and Zirconium Tetrachloride journal, July 1950

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Generalized Gradient Approximation Made Simple journal, October 1996

Technetium(IV) Halides Predicted from First-Principles journal, June 2009

Technetium Dichloride: A New Binary Halide Containing Metal–Metal Multiple Bonds journal, June 2011

β-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure, and Physical Properties journal, October 2013

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory journal, January 2015

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Special points for Brillouin-zone integrations journal, June 1976

Kristallstruktur von Zirkonium(IV)-chlorid: Ein neuer AB4-Strukturtyp journal, February 1969

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Negative thermal expansion materials † journal, January 1999

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations journal, April 2019

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations text, January 2019

ZrCl 4 as a new catalyst for ester amidation: an efficient synthesis of h -P2X7R antagonists
journal, March 2016

Thermochemical properties of zirconium halides: a review
journal, October 1997

Chlorination process applied to zirconium recovery from Zircaloy shavings
journal, October 1997

Process Development Studies for Zirconium Recovery/Recycle from used Nuclear Fuel Cladding
journal, January 2012

Performance of ZrC-Coated Particle Fuel in Irradiation and Postirradiation Heating Tests
journal, November 1992

Heat Capacities at Low Temperatures and Entropies of Zirconium, Zirconium Nitride, and Zirconium Tetrachloride
journal, July 1950

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Generalized Gradient Approximation Made Simple
journal, October 1996

Technetium(IV) Halides Predicted from First-Principles
journal, June 2009

Technetium Dichloride: A New Binary Halide Containing Metal–Metal Multiple Bonds
journal, June 2011

β-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure, and Physical Properties
journal, October 2013

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory
journal, January 2015

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Special points for Brillouin-zone integrations
journal, June 1976

Kristallstruktur von Zirkonium(IV)-chlorid: Ein neuer AB4-Strukturtyp
journal, February 1969

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Negative thermal expansion materials †
journal, January 1999

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations
journal, April 2019

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