Efficient Calculation of the Negative Thermal Expansion in ZrW2O8
Abstract
We present a study of the origin of the negative thermal expansion (NTE) on ZrW2O8 by combining an efficient approach for computing the dynamical matrix with the Lanczos algorithm for generating the phonon density of states in the quasi-harmonic approximation. The simulations show that the NTE arises primarily from the motion of the O-sublattice, and in particular, from the transverse motion of the O atoms in the W–O and W–O–Zr bonds. In the low frequency range these combine to keep the WO4 tetrahedra rigid and induce internal distortions in the ZrO6 octahedra. The force constants associated with these distortions become stronger with expansion, resulting in negative Grüneisen parameters and NTE from the low frequency modes that dominate the positive contributions from the high frequency modes. This leads us to propose an anharmonic, two-frequency Einstein model that quantitatively captures the NTE behavior.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Illinois, Urbana-Champaign, IL (United States) Stanford Univ., CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1462120
- Alternate Identifier(s):
- OSTI ID: 1510436
- Grant/Contract Number:
- CSGBD Grant No. DE-FG02-03ER15476; FG02-03ER15476; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Frontiers in Chemistry
- Additional Journal Information:
- Journal Name: Frontiers in Chemistry Journal Volume: 6; Journal ID: ISSN 2296-2646
- Publisher:
- Frontiers Media SA
- Country of Publication:
- Switzerland
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; zirconium tungstate; NTE; DFT; quasi-harmonic approximation; phonon density of states
Citation Formats
Vila, Fernando D., Hayashi, Scott T., and Rehr, John J. Efficient Calculation of the Negative Thermal Expansion in ZrW2O8. Switzerland: N. p., 2018.
Web. doi:10.3389/fchem.2018.00296.
Vila, Fernando D., Hayashi, Scott T., & Rehr, John J. Efficient Calculation of the Negative Thermal Expansion in ZrW2O8. Switzerland. https://doi.org/10.3389/fchem.2018.00296
Vila, Fernando D., Hayashi, Scott T., and Rehr, John J. Mon .
"Efficient Calculation of the Negative Thermal Expansion in ZrW2O8". Switzerland. https://doi.org/10.3389/fchem.2018.00296.
@article{osti_1462120,
title = {Efficient Calculation of the Negative Thermal Expansion in ZrW2O8},
author = {Vila, Fernando D. and Hayashi, Scott T. and Rehr, John J.},
abstractNote = {We present a study of the origin of the negative thermal expansion (NTE) on ZrW2O8 by combining an efficient approach for computing the dynamical matrix with the Lanczos algorithm for generating the phonon density of states in the quasi-harmonic approximation. The simulations show that the NTE arises primarily from the motion of the O-sublattice, and in particular, from the transverse motion of the O atoms in the W–O and W–O–Zr bonds. In the low frequency range these combine to keep the WO4 tetrahedra rigid and induce internal distortions in the ZrO6 octahedra. The force constants associated with these distortions become stronger with expansion, resulting in negative Grüneisen parameters and NTE from the low frequency modes that dominate the positive contributions from the high frequency modes. This leads us to propose an anharmonic, two-frequency Einstein model that quantitatively captures the NTE behavior.},
doi = {10.3389/fchem.2018.00296},
journal = {Frontiers in Chemistry},
number = ,
volume = 6,
place = {Switzerland},
year = {Mon Jul 30 00:00:00 EDT 2018},
month = {Mon Jul 30 00:00:00 EDT 2018}
}
https://doi.org/10.3389/fchem.2018.00296
Web of Science
Figures / Tables:
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Works referencing / citing this record:
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