First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

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

doi:10.1021/acsomega.8b02456

Title: First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr₂(WO₄)(PO₄)₂

Journal Article · Tue Nov 20 00:00:00 EST 2018 · ACS Omega

DOI:https://doi.org/10.1021/acsomega.8b02456· OSTI ID:1524214

^[1]; Kim, Eunja ^[2]; Gordon, Margaret Ellen ^[1];

^[1]; Dingreville, Rémi ^[1]; Bryan, Charles R. ^[1]

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

The negative thermal expansion (NTE) material Zr₂(WO₄)(PO₄)₂ has been investigated for the first time within the framework of the density functional perturbation theory (DFPT). The structural, mechanical, and thermodynamic properties of this material have been predicted using the Perdew, Burke and Ernzerhof for solid (PBEsol) exchange–correlation functional, which showed superior accuracy over standard functionals in previous computational studies of the NTE material α-ZrW₂O₈. The bulk modulus calculated for Zr₂(WO₄)(PO₄)₂ using the Vinet equation of state at room temperature is K_o = 63.6 GPa, which is in close agreement with the experimental estimate of 61.3(8) at T = 296 K. The computed mean linear coefficient of thermal expansion is –3.1 × 10^–6 K^–1 in the temperature range ~0–70 K, in line with the X-ray diffraction measurements. The mean Grüneisen parameter controlling the thermal expansion of Zr₂(WO₄)(PO₄)₂ is negative below 205 K, with a minimum of –2.1 at 10 K. The calculated standard molar heat capacity and entropy are C_P^o = 287.6 and S^o = 321.9 J·mol^–1·K^–1, respectively. The results reported in this study demonstrate the accuracy of DFPT/PBEsol for assessing or predicting the relationship between structural and thermomechanical properties of NTE materials.

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

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1524214

Report Number(s):: SAND-2018-10981J; 668511

Journal Information:: ACS Omega, Vol. 3, Issue 11; ISSN 2470-1343

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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References (59)

Negative thermal expansion ceramics: A review Chu, Chong N.; Saka, Nannaji; Suh, Nam P. Materials Science and Engineering, Vol. 95 https://doi.org/10.1016/0025-5416(87)90523-4	journal	November 1987
Very Low Thermal Expansion Coefficient Materials Roy, R.; Agrawal, D. K.; McKinstry, H. A. Annual Review of Materials Science, Vol. 19, Issue 1 https://doi.org/10.1146/annurev.ms.19.080189.000423	journal	August 1989
Solids: Thermal expansion and contraction White, G. K. Contemporary Physics, Vol. 34, Issue 4 https://doi.org/10.1080/00107519308213818	journal	July 1993
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 Barrera, G. D.; Bruno, J. A. O.; Barron, T. H. K. Journal of Physics: Condensed Matter, Vol. 17, Issue 4 https://doi.org/10.1088/0953-8984/17/4/r03	journal	January 2005
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
Two Decades of Negative Thermal Expansion Research: Where Do We Stand? Lind, Cora Materials, Vol. 5, Issue 12 https://doi.org/10.3390/ma5061125	journal	June 2012
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
Negative Thermal Expansion and Phase Transitions in the ZrV2-xPxO7 Series Korthuis, V.; Khosrovani, N.; Sleight, A. W. Chemistry of Materials, Vol. 7, Issue 2 https://doi.org/10.1021/cm00050a028	journal	February 1995
Zirconium Tungstate Auray, M.; Quarton, M.; Leblanc, M. Acta Crystallographica Section C Crystal Structure Communications, Vol. 51, Issue 11 https://doi.org/10.1107/s0108270195001545	journal	November 1995
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8 Mary, T. A.; Evans, J. S. O.; Vogt, T. Science, Vol. 272, Issue 5258 https://doi.org/10.1126/science.272.5258.90	journal	April 1996
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
Compressibility, Phase Transitions, and Oxygen Migration in Zirconium Tungstate, ZrW2O8 Evans, J. S. O. Science, Vol. 275, Issue 5296 https://doi.org/10.1126/science.275.5296.61	journal	January 1997
Structural investigation of the negative-thermal-expansion material ZrW ₂ O ₈ Evans, John S. O.; David, W. I. F.; Sleight, A. W. Acta Crystallographica Section B Structural Science, Vol. 55, Issue 3 https://doi.org/10.1107/s0108768198016966	journal	June 1999
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
Pressure-Induced Amorphization and Negative Thermal Expansion in ZrW2O8 Perottoni, C. A. Science, Vol. 280, Issue 5365 https://doi.org/10.1126/science.280.5365.886	journal	May 1998
Heat capacity anomaly due to the α-to-β structural phase transition in ZrW2O8 Yamamura, Y.; Nakajima, N.; Tsuji, T. Solid State Communications, Vol. 114, Issue 9 https://doi.org/10.1016/s0038-1098(00)00092-2	journal	April 2000
High Pressure Behavior of ${ZrW}_{2} O_{8}$ : Grüneisen Parameter and Thermal Properties Ravindran, T. R.; Arora, Akhilesh K.; Mary, T. A. Physical Review Letters, Vol. 84, Issue 17 https://doi.org/10.1103/physrevlett.84.3879	journal	April 2000
High-pressure Raman spectroscopic study of zirconium tungstate Ravindran, T. R.; Arora, Akhilesh K.; Mary, T. A. Journal of Physics: Condensed Matter, Vol. 13, Issue 50 https://doi.org/10.1088/0953-8984/13/50/316	journal	November 2001
Publisher's Note: Monocrystal Elastic Constants of the Negative-Thermal-Expansion Compound Zirconium Tungstate ( ${Z r W}_{2} O_{8}$ ) [Phys. Rev. Lett. 93 , 025502 (2004)] Drymiotis, F. R.; Ledbetter, H.; Betts, J. B. Physical Review Letters, Vol. 93, Issue 5 https://doi.org/10.1103/physrevlett.93.059903	journal	July 2004
Structural Description of Pressure-Induced Amorphization in ${ZrW}_{2} O_{8}$ Keen, David A.; Goodwin, Andrew L.; Tucker, Matthew G. Physical Review Letters, Vol. 98, Issue 22 https://doi.org/10.1103/physrevlett.98.225501	journal	May 2007
Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic α-ZrW2O8 and cubic ZrMo2O8, from K Stevens, Rebecca; Linford, Jessica; Woodfield, Brian F. The Journal of Chemical Thermodynamics, Vol. 35, Issue 6 https://doi.org/10.1016/s0021-9614(03)00050-8	journal	June 2003
Subsolidus Equilibria in the System ZrO2-WO3-P2O5 Martinek, Charles A.; Hummel, F. A. Journal of the American Ceramic Society, Vol. 53, Issue 3 https://doi.org/10.1111/j.1151-2916.1970.tb12059.x	journal	March 1970
Structure of Zr2(WO4)(PO4)2 from Powder X-Ray Data: Cation Ordering with No Superstructure Evans, J. S. O.; Mary, T. A.; Sleight, A. W. Journal of Solid State Chemistry, Vol. 120, Issue 1 https://doi.org/10.1006/jssc.1995.1383	journal	November 1995
Negative Thermal Expansion in a Large Molybdate and Tungstate Family Evans, J. S. O.; Mary, T. A.; Sleight, A. W. Journal of Solid State Chemistry, Vol. 133, Issue 2 https://doi.org/10.1006/jssc.1997.7605	journal	November 1997
Preparation and properties of negative thermal expansion Zr2WP2O12 ceramics Isobe, Toshihiro; Umezome, Takuya; Kameshima, Yoshikazu Materials Research Bulletin, Vol. 44, Issue 11 https://doi.org/10.1016/j.materresbull.2009.07.020	journal	November 2009
Pressure dependence of negative thermal expansion in Zr2(WO4)(PO4)2 Cetinkol, Mehmet; Wilkinson, Angus P. Solid State Communications, Vol. 149, Issue 11-12 https://doi.org/10.1016/j.ssc.2009.01.002	journal	March 2009
Effect of MgO and PVA on the Synthesis and Properties of Negative Thermal Expansion Ceramics of Zr ₂ (WO ₄ )(PO ₄ ) ₂ Shang, Rui; Hu, Qinglun; Liu, Xiansheng International Journal of Applied Ceramic Technology, Vol. 10, Issue 5 https://doi.org/10.1111/j.1744-7402.2012.02787.x	journal	June 2012
Control of Reaction Pathways for Rapid Synthesis of Negative Thermal Expansion Ceramic Zr ₂ P ₂ WO ₁₂ with Uniform Microstructure Liu, Xiansheng; Wang, Junqiao; Fan, Chunzhen International Journal of Applied Ceramic Technology, Vol. 12 https://doi.org/10.1111/ijac.12201	journal	December 2013
Preparation and properties of negative thermal expansion Zr2P2WO12 powders and Zr2P2WO12/TiNi composites Shi, XinWei; Lian, Hong; Qi, Ruiqiong Materials Science and Engineering: B, Vol. 203 https://doi.org/10.1016/j.mseb.2015.10.005	journal	January 2016
Pressureless sintering of negative thermal expansion ZrW2O8/Zr2WP2O12 composites Isobe, Toshihiro; Kato, Yusuke; Mizutani, Mamoru Materials Letters, Vol. 62, Issue 23 https://doi.org/10.1016/j.matlet.2008.05.046	journal	August 2008
Fabrication and thermal expansion properties of ZrW2O8/Zr2WP2O12 composites Tani, Jun-ichi; Takahashi, Masanari; Kido, Hiroyasu Journal of the European Ceramic Society, Vol. 30, Issue 6 https://doi.org/10.1016/j.jeurceramsoc.2009.11.010	journal	April 2010
Fabrication of Zr2WP2O12/ZrV0.6P1.4O7 composite with a nearly zero-thermal-expansion property Yanase, Ikuo; Sakai, Hiroshi; Kobayashi, Hidehiko Materials Letters, Vol. 207 https://doi.org/10.1016/j.matlet.2017.07.051	journal	November 2017
In situ high-pressure synchrotron x-ray diffraction study of ${Zr}_{2} ({WO}_{4}) {({PO}_{4})}_{2}$ up to 16 GPa Cetinkol, Mehmet; Wilkinson, Angus P.; Lind, Cora Physical Review B, Vol. 79, Issue 22 https://doi.org/10.1103/physrevb.79.224118	journal	June 2009
Assessing exchange-correlation functionals for elasticity and thermodynamics of $α$ - ${ZrW}_{2} O_{8}$ : A density functional perturbation theory study Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A. Chemical Physics Letters, Vol. 698 https://doi.org/10.1016/j.cplett.2018.03.025	journal	April 2018
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
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
First-Principles Mode Gruneisen Parameters and Negative Thermal Expansion in $α − {ZrW}_{2} O_{8}$ Gava, V.; Martinotto, A. L.; Perottoni, C. A. Physical Review Letters, Vol. 109, Issue 19 https://doi.org/10.1103/physrevlett.109.195503	journal	November 2012
Universal features of the equation of state of solids Vinet, P.; Rose, J. H.; Ferrante, J. Journal of Physics: Condensed Matter, Vol. 1, Issue 11 https://doi.org/10.1088/0953-8984/1/11/002	journal	March 1989
On the stability of crystal lattices. I Born, Max Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 36, Issue 2 https://doi.org/10.1017/s0305004100017138	journal	April 1940
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
Theorie des festen Zustandes einatomiger Elemente Grüneisen, E. Annalen der Physik, Vol. 344, Issue 12 https://doi.org/10.1002/andp.19123441202	journal	January 1912
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
Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation Weck, Philippe F.; Kim, Eunja The Journal of Physical Chemistry C, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcc.6b05967	journal	July 2016
Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form Johnson, Timothy J.; Sweet, Lucas E.; Meier, David E. The Journal of Physical Chemistry A, Vol. 119, Issue 39 https://doi.org/10.1021/acs.jpca.5b06365	journal	August 2015
Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO ₂ (OH) ₂ Weck, Philippe F.; Kim, Eunja Dalton Trans., Vol. 43, Issue 45 https://doi.org/10.1039/c4dt02455a	journal	January 2014
Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates Weck, Philippe F.; Kim, Eunja The Journal of Physical Chemistry C, Vol. 118, Issue 9 https://doi.org/10.1021/jp411461m	journal	February 2014
Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory Colmenero, Francisco; Bonales, Laura. J.; Cobos, Joaquín The Journal of Physical Chemistry C, Vol. 121, Issue 11 https://doi.org/10.1021/acs.jpcc.7b00699	journal	March 2017
On the mechanical stability of uranyl peroxide hydrates: implications for nuclear fuel degradation Weck, Philippe F.; Kim, Eunja; Buck, Edgar C. RSC Advances, Vol. 5, Issue 96 https://doi.org/10.1039/c5ra16111h	journal	January 2015
Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F. Dalton Transactions, Vol. 44, Issue 28 https://doi.org/10.1039/c5dt00590f	journal	January 2015
Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis Weck, Philippe F.; Kim, Eunja Dalton Transactions, Vol. 44, Issue 28 https://doi.org/10.1039/c5dt01639h	journal	January 2015
Tuning the interfacial spin-orbit coupling with ferroelectricity Fang, Mei; Wang, Yanmei; Wang, Hui Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16401-7	journal	May 2020
A metal-supported single-atom catalytic site enables carbon dioxide hydrogenation Hung, Sung-Fu; Xu, Aoni; Wang, Xue Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28456-9	journal	February 2022
Direct investigation of the atomic structure and decreased magnetism of antiphase boundaries in garnet Xu, Kun; Lin, Ting; Rao, Yiheng Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-30992-3	journal	June 2022
Superconductivity in a quintuple-layer square-planar nickelate Pan, Grace A.; Ferenc Segedin, Dan; LaBollita, Harrison Nature Materials, Vol. 21, Issue 2 https://doi.org/10.1038/s41563-021-01142-9	journal	November 2021
Restoring the density-gradient expansion for exchange in solids and surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gabor I. arXiv https://doi.org/10.48550/arxiv.0711.0156	text	January 2007
Unusual Low-Energy Phonon Dynamics in the Negative Thermal Expansion Compound ZrW2O8 Hancock, Jason N.; Turpen, Chandra; Schlesinger, Zack arXiv https://doi.org/10.48550/arxiv.cond-mat/0409533	text	January 2004

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