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

Journal Article · 15 March 2018 · Chemical Physics Letters

DOI: https://doi.org/10.1016/j.cplett.2018.03.025 · OSTI ID:1426799

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

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

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

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

OSTI ID:: 1426799

Alternate ID(s):: OSTI ID: 1775632

Report Number(s):: SAND-2018-1173J; 660439; TRN: US1802452

Journal Information:: Chemical Physics Letters, Vol. 698; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (25)

Isotropic Negative Thermal Expansion Sleight, Arthur W. Annual Review of Materials Science, Vol. 28, Issue 1 https://doi.org/10.1146/annurev.matsci.28.1.29	journal	August 1998
Negative thermal expansion materials † Evans, John S. O. Journal of the Chemical Society, Dalton Transactions, Issue 19 https://doi.org/10.1039/a904297k	journal	January 1999
Negative thermal expansion materials: technological key for control of thermal expansion Takenaka, Koshi Science and Technology of Advanced Materials, Vol. 13, Issue 1 https://doi.org/10.1088/1468-6996/13/1/013001	journal	February 2012
Negative Thermal Expansion in ZrW ₂ O ₈ and HfW ₂ O ₈ Evans, J. S. O.; Mary, T. A.; Vogt, T. Chemistry of Materials, Vol. 8, Issue 12 https://doi.org/10.1021/cm9602959	journal	January 1996
Phonon density of states and negative thermal expansion in ZrW2O8 Ernst, G.; Broholm, C.; Kowach, G. R. Nature, Vol. 396, Issue 6707 https://doi.org/10.1038/24115	journal	November 1998
Direct evidence for a low-frequency phonon mode mechanism in the negative thermal expansion compound ZrW ₂ O ₈ David, W. I. F.; Evans, J. S. O.; Sleight, A. W. Europhysics Letters (EPL), Vol. 46, Issue 5 https://doi.org/10.1209/epl/i1999-00316-7	journal	June 1999
Large Low Temperature Specific Heat in the Negative Thermal Expansion Compound ZrW 2 O 8 Ramirez, A. P.; Kowach, G. R. Physical Review Letters, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevLett.80.4903	journal	June 1998
Monocrystal Elastic Constants of the Negative-Thermal-Expansion Compound Zirconium Tungstate ( Z r W 2 O 8 ) Drymiotis, F. R.; Ledbetter, H.; Betts, J. B. Physical Review Letters, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevLett.93.025502	journal	July 2004
Local Vibrations and Negative Thermal Expansion in ZrW 2 O 8 Bridges, F.; Keiber, T.; Juhas, P. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/PhysRevLett.112.045505	journal	January 2014
Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation Dove, Martin T.; Fang, Hong Reports on Progress in Physics, Vol. 79, Issue 6 https://doi.org/10.1088/0034-4885/79/6/066503	journal	May 2016
Phonon density of states and thermodynamic properties in cubic and orthorhombic phases of ZrW2O8 Mittal, R.; Chaplot, S. L. Solid State Communications, Vol. 115, Issue 6 https://doi.org/10.1016/S0038-1098(00)00180-0	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 Sanson, Andrea Chemistry of Materials, Vol. 26, Issue 12 https://doi.org/10.1021/cm501107w	journal	June 2014
High pressure, mechanical, and optical properties of ZrW2O8 Ramzan, M.; Luo, W.; Ahuja, R. Journal of Applied Physics, Vol. 109, Issue 3 https://doi.org/10.1063/1.3544487	journal	February 2011
Negative thermal expansion in cubic ZrW 2 O 8 : Role of phonons in the entire Brillouin zone from ab initio calculations Gupta, M. K.; Mittal, R.; Chaplot, S. L. Physical Review B, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevB.88.014303	journal	July 2013
First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8 Li, Jinping; Meng, Songhe; Qin, Liyuan Solid State Communications, Vol. 247 https://doi.org/10.1016/j.ssc.2016.08.009	journal	December 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory Weck, Philippe F.; Kim, Eunja; Tikare, Veena Dalton Transactions, Vol. 44, Issue 43 https://doi.org/10.1039/C5DT03403E	journal	January 2015
Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO ₂ and Ce ₂ O ₃ Weck, Philippe F.; Kim, Eunja Physical Chemistry Chemical Physics, Vol. 18, Issue 38 https://doi.org/10.1039/C6CP05479J	journal	January 2016
Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo Chemical Physics Letters, Vol. 691 https://doi.org/10.1016/j.cplett.2017.10.065	journal	January 2018
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Lattice dynamics and anharmonicity of CaZrF6 from Raman spectroscopy and ab initio calculations Sanson, Andrea; Giarola, Marco; Mariotto, Gino Materials Chemistry and Physics, Vol. 180 https://doi.org/10.1016/j.matchemphys.2016.05.067	journal	September 2016
Effect of pressure and temperature on Raman spectra of solids: anharmonicity Lucazeau, Guy Journal of Raman Spectroscopy, Vol. 34, Issue 7-8 https://doi.org/10.1002/jrs.1027	journal	January 2003
Raman and ab initio investigation of negative thermal expansion material TaVO ₅ : Insights into phase stability and anharmonicity Salke, Nilesh P.; Gupta, M. K.; Rao, Rekha Journal of Applied Physics, Vol. 117, Issue 23 https://doi.org/10.1063/1.4922744	journal	June 2015

Cited By (3)

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface Greathouse, Jeffery A.; Weck, Philippe F.; Gordon, Margaret E. Journal of Physics: Condensed Matter, Vol. 32, Issue 8 https://doi.org/10.1088/1361-648x/ab5377	journal	November 2019
Infrared and Raman spectroscopy of α-ZrW ₂ O ₈ : A comprehensive density functional perturbation theory and experimental study Weck, Philippe F.; Gordon, Margaret E.; Greathouse, Jeffery A. Journal of Raman Spectroscopy, Vol. 49, Issue 8 https://doi.org/10.1002/jrs.5396	journal	May 2018
First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr ₂ (WO ₄ )(PO ₄ ) ₂ Weck, Philippe F.; Kim, Eunja; Gordon, Margaret E. ACS Omega, Vol. 3, Issue 11 https://doi.org/10.1021/acsomega.8b02456	journal	November 2018