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Title: Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

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.
Authors:
 [1] ;  [2] ;  [1] ;  [1] ;  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy
Publication Date:
Report Number(s):
SAND-2018-1173J
Journal ID: ISSN 0009-2614; 660439
Grant/Contract Number:
AC04-94AL85000; NA0003525
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 698; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1426799

Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R.. Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study. United States: N. p., Web. doi:10.1016/j.cplett.2018.03.025.
Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., & Bryan, Charles R.. Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study. United States. doi:10.1016/j.cplett.2018.03.025.
Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R.. 2018. "Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study". United States. doi:10.1016/j.cplett.2018.03.025.
@article{osti_1426799,
title = {Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW2O8 : A density functional perturbation theory study},
author = {Weck, Philippe F. and Kim, Eunja and Greathouse, Jeffery A. and Gordon, Margaret E. and Bryan, Charles R.},
abstractNote = {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.},
doi = {10.1016/j.cplett.2018.03.025},
journal = {Chemical Physics Letters},
number = ,
volume = 698,
place = {United States},
year = {2018},
month = {3}
}