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

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

Journal Article · Thu Mar 15 00:00:00 EDT 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)

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

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

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

OSTI ID:: 1426799

Alternate ID(s):: OSTI ID: 1775632

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

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (3)

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
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
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

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