Cargando…

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

[Image: see text] 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 usi...

Descripción completa

Detalles Bibliográficos
Autores principales: Weck, Philippe F., Kim, Eunja, Gordon, Margaret E., Greathouse, Jeffery A., Dingreville, Rémi, Bryan, Charles R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644104/
https://www.ncbi.nlm.nih.gov/pubmed/31458228
http://dx.doi.org/10.1021/acsomega.8b02456
_version_ 1783437195827216384
author Weck, Philippe F.
Kim, Eunja
Gordon, Margaret E.
Greathouse, Jeffery A.
Dingreville, Rémi
Bryan, Charles R.
author_facet Weck, Philippe F.
Kim, Eunja
Gordon, Margaret E.
Greathouse, Jeffery A.
Dingreville, Rémi
Bryan, Charles R.
author_sort Weck, Philippe F.
collection PubMed
description [Image: see text] 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(2)O(8). The bulk modulus calculated for Zr(2)(WO(4))(PO(4))(2) using the Vinet equation of state at room temperature is K(0) = 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 C(P)(0) = 287.6 and S(0) = 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.
format Online
Article
Text
id pubmed-6644104
institution National Center for Biotechnology Information
language English
publishDate 2018
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-66441042019-08-27 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. Greathouse, Jeffery A. Dingreville, Rémi Bryan, Charles R. ACS Omega [Image: see text] 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(2)O(8). The bulk modulus calculated for Zr(2)(WO(4))(PO(4))(2) using the Vinet equation of state at room temperature is K(0) = 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 C(P)(0) = 287.6 and S(0) = 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. American Chemical Society 2018-11-20 /pmc/articles/PMC6644104/ /pubmed/31458228 http://dx.doi.org/10.1021/acsomega.8b02456 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Weck, Philippe F.
Kim, Eunja
Gordon, Margaret E.
Greathouse, Jeffery A.
Dingreville, Rémi
Bryan, Charles R.
First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title_full First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title_fullStr First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title_full_unstemmed First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title_short First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)
title_sort first-principles structural, mechanical, and thermodynamic calculations of the negative thermal expansion compound zr(2)(wo(4))(po(4))(2)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644104/
https://www.ncbi.nlm.nih.gov/pubmed/31458228
http://dx.doi.org/10.1021/acsomega.8b02456
work_keys_str_mv AT weckphilippef firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42
AT kimeunja firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42
AT gordonmargarete firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42
AT greathousejefferya firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42
AT dingrevilleremi firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42
AT bryancharlesr firstprinciplesstructuralmechanicalandthermodynamiccalculationsofthenegativethermalexpansioncompoundzr2wo4po42