Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

doi:10.1016/j.cplett.2018.03.025

Title: Assessing exchange-correlation functionals for elasticity and thermodynamics of $α$ - ${ZrW}_{2} O_{8}$ : A density functional perturbation theory study

Abstract

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be C $$O\atop{P}$$=192.2 and 193.8 J mol^-1K^-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

Authors:

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Greathouse, Jeffery A. ^[1]; Gordon, Margaret E. ^[1]; Bryan, Charles R. ^[1]

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

Publication Date:: Thu Mar 15 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1426799

Alternate Identifier(s):: OSTI ID: 1775632

Report Number(s):: SAND-2018-1173J
Journal ID: ISSN 0009-2614; 660439; TRN: US1802452

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

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 698; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R. Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study.  United States: N. p., 2018. 
Web.  doi:10.1016/j.cplett.2018.03.025.

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                    Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., & Bryan, Charles R. Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study.  United States.  https://doi.org/10.1016/j.cplett.2018.03.025

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                    Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R. Thu .  
"Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study".  United States.  https://doi.org/10.1016/j.cplett.2018.03.025.  https://www.osti.gov/servlets/purl/1426799.

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@article{osti_1426799,

  title        = {Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study},

  author       = {Weck, Philippe F. and Kim, Eunja and Greathouse, Jeffery A. and Gordon, Margaret E. and Bryan, Charles R.},

  abstractNote = {Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be C $O\atop{P}$=192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.},

  doi          = {10.1016/j.cplett.2018.03.025},

  journal      = {Chemical Physics Letters},

  number       = ,

  volume       = 698,

  place        = {United States},

  year         = {Thu Mar 15 00:00:00 EDT 2018},

  month        = {Thu Mar 15 00:00:00 EDT 2018}

}

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Cited by: 6 works

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Figures / Tables:

Figure 1: Variation of the total energy with phonon contribution, $U$($V$) + $F$_phonon($T$ ; $V$), of α-ZrW₂O₈ as a function of the unit-cell volume computed with DFPT at the (a) GGA/PBE and (b) GGA/PBEsol levels from $T$ = 0 to 450 K, at 50 K intervals. The local free energymore »

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Works referencing / citing this record:

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface
journal, November 2019

Greathouse, Jeffery A.; Weck, Philippe F.; Gordon, Margaret E.
Journal of Physics: Condensed Matter, Vol. 32, Issue 8
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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr ₂ (WO ₄ )(PO ₄ ) ₂
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Weck, Philippe F.; Kim, Eunja; Gordon, Margaret E.
ACS Omega, Vol. 3, Issue 11
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Similar Records

Title: Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

Abstract

Citation Formats

Figures / Tables:

Isotropic Negative Thermal Expansion journal, August 1998

Negative thermal expansion materials † journal, January 1999

Negative thermal expansion materials: technological key for control of thermal expansion journal, February 2012

Negative Thermal Expansion in ZrW 2 O 8 and HfW 2 O 8 journal, January 1996

Phonon density of states and negative thermal expansion in ZrW2O8 journal, November 1998

Direct evidence for a low-frequency phonon mode mechanism in the negative thermal expansion compound ZrW 2 O 8 journal, June 1999

Large Low Temperature Specific Heat in the Negative Thermal Expansion Compound ZrW 2 O 8 journal, June 1998

Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic α-ZrW2O8 and cubic ZrMo2O8, from K journal, June 2003

Monocrystal Elastic Constants of the Negative-Thermal-Expansion Compound Zirconium Tungstate ( Z r W 2 O 8 ) journal, July 2004

Structural Description of Pressure-Induced Amorphization in ZrW 2 O 8 journal, May 2007

Local Vibrations and Negative Thermal Expansion in ZrW 2 O 8 journal, January 2014

Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation journal, May 2016

Phonon density of states and thermodynamic properties in cubic and orthorhombic phases of ZrW2O8 journal, June 2000

Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW 2 O 8 : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models journal, June 2014

High pressure, mechanical, and optical properties of ZrW2O8 journal, February 2011

First-Principles Mode Gruneisen Parameters and Negative Thermal Expansion in α − ZrW 2 O 8 journal, November 2012

Negative thermal expansion in cubic ZrW 2 O 8 : Role of phonons in the entire Brillouin zone from ab initio calculations journal, July 2013

First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8 journal, December 2016

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

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

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO 2 and Ce 2 O 3 journal, January 2016

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion journal, January 2018

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

Lattice dynamics and anharmonicity of CaZrF6 from Raman spectroscopy and ab initio calculations journal, September 2016

Effect of pressure and temperature on Raman spectra of solids: anharmonicity journal, January 2003

Raman and ab initio investigation of negative thermal expansion material TaVO 5 : Insights into phase stability and anharmonicity journal, June 2015

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface journal, November 2019

Infrared and Raman spectroscopy of α-ZrW 2 O 8 : A comprehensive density functional perturbation theory and experimental study journal, May 2018

First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr 2 (WO 4 )(PO 4 ) 2 journal, November 2018

Title: Assessing exchange-correlation functionals for elasticity and thermodynamics of $α$ - ${ZrW}_{2} O_{8}$ : A density functional perturbation theory study

Isotropic Negative Thermal Expansion
journal, August 1998

Negative thermal expansion materials †
journal, January 1999

Negative thermal expansion materials: technological key for control of thermal expansion
journal, February 2012

Negative Thermal Expansion in ZrW ₂ O ₈ and HfW ₂ O ₈
journal, January 1996

Phonon density of states and negative thermal expansion in ZrW2O8
journal, November 1998

Direct evidence for a low-frequency phonon mode mechanism in the negative thermal expansion compound ZrW ₂ O ₈
journal, June 1999

Large Low Temperature Specific Heat in the Negative Thermal Expansion Compound ${ZrW}_{2} O_{8}$
journal, June 1998

Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic α-ZrW2O8 and cubic ZrMo2O8, from K
journal, June 2003

Monocrystal Elastic Constants of the Negative-Thermal-Expansion Compound Zirconium Tungstate ( ${Z r W}_{2} O_{8}$ )
journal, July 2004

Structural Description of Pressure-Induced Amorphization in ${ZrW}_{2} O_{8}$
journal, May 2007

Local Vibrations and Negative Thermal Expansion in ${ZrW}_{2} O_{8}$
journal, January 2014

Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation
journal, May 2016

Phonon density of states and thermodynamic properties in cubic and orthorhombic phases of ZrW2O8
journal, June 2000

Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW ₂ O ₈ : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models
journal, June 2014

High pressure, mechanical, and optical properties of ZrW2O8
journal, February 2011

First-Principles Mode Gruneisen Parameters and Negative Thermal Expansion in $α − {ZrW}_{2} O_{8}$
journal, November 2012

Negative thermal expansion in cubic ZrW $_{2}$ O $_{8}$ : Role of phonons in the entire Brillouin zone from ab initio calculations
journal, July 2013

First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8
journal, December 2016

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

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

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO ₂ and Ce ₂ O ₃
journal, January 2016

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion
journal, January 2018

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

Lattice dynamics and anharmonicity of CaZrF6 from Raman spectroscopy and ab initio calculations
journal, September 2016

Effect of pressure and temperature on Raman spectra of solids: anharmonicity
journal, January 2003

Raman and ab initio investigation of negative thermal expansion material TaVO ₅ : Insights into phase stability and anharmonicity
journal, June 2015

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface
journal, November 2019

Infrared and Raman spectroscopy of α-ZrW ₂ O ₈ : A comprehensive density functional perturbation theory and experimental study
journal, May 2018

First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr ₂ (WO ₄ )(PO ₄ ) ₂
journal, November 2018