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

Abstract

The negative thermal expansion (NTE) material Zr 2(WO 4)(PO 4) 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-ZrW 2O 8. The bulk modulus calculated for Zr 2(WO 4)(PO 4) 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 Zr 2(WO 4)(PO 4) 2 is negative below 205 K, with a minimum of –2.1 at 10 K. The calculated standard molar heat capacity and entropy are CP 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 assessingmore » or predicting the relationship between structural and thermomechanical properties of NTE materials.« less

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada Las Vegas, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)
OSTI Identifier:
1524214
Report Number(s):
SAND-2018-10981J
Journal ID: ISSN 2470-1343; 668511
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
ACS Omega
Additional Journal Information:
Journal Volume: 3; Journal Issue: 11; Journal ID: ISSN 2470-1343
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Weck, Philippe F., Kim, Eunja, Gordon, Margaret Ellen, Greathouse, Jeffery A., Dingreville, Rémi, and Bryan, Charles R. First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2. United States: N. p., 2018. Web. doi:10.1021/acsomega.8b02456.
Weck, Philippe F., Kim, Eunja, Gordon, Margaret Ellen, Greathouse, Jeffery A., Dingreville, Rémi, & Bryan, Charles R. First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2. United States. doi:10.1021/acsomega.8b02456.
Weck, Philippe F., Kim, Eunja, Gordon, Margaret Ellen, Greathouse, Jeffery A., Dingreville, Rémi, and Bryan, Charles R. Tue . "First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2". United States. doi:10.1021/acsomega.8b02456. https://www.osti.gov/servlets/purl/1524214.
@article{osti_1524214,
title = {First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2},
author = {Weck, Philippe F. and Kim, Eunja and Gordon, Margaret Ellen and Greathouse, Jeffery A. and Dingreville, Rémi and Bryan, Charles R.},
abstractNote = {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 Ko = 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 CPo = 287.6 and So = 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.},
doi = {10.1021/acsomega.8b02456},
journal = {ACS Omega},
issn = {2470-1343},
number = 11,
volume = 3,
place = {United States},
year = {2018},
month = {11}
}

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