Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF3

Handunkanda, Sahan U.; Occhialini, Connor A.; Said, Ayman H.; Hancock, Jason N.

doi:10.1103/PhysRevB.94.214102

Title: Two-dimensional nanoscale correlations in the strong negative thermal expansion material ${ScF}_{3}$

Journal Article · Thu Dec 01 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.214102· OSTI ID:1393186

Handunkanda, Sahan U.; Occhialini, Connor A.; Said, Ayman H.; Hancock, Jason N.

We present diffuse x-ray scattering data on the strong negative thermal expansion (NTE) material ScF3 and find that two-dimensional nanoscale correlations exist at momentum-space regions associated with possibly rigid rotations of the perovskite octahedra. We address the extent to which rigid octahedral motion describes the dynamical fluctuations behind NTE by generalizing a simple model supporting a single floppy mode that is often used to heuristically describe instances of NTE. We find this model has tendencies toward dynamic inhomogeneities and its application to recent and existing experimental data suggest an intricate link between the nanometer correlation length scale, the energy scale for octahedral tilt fluctuations, and the coefficient of thermal expansion in ScF3. We then investigate the breakdown of the rigid limit and propose a resolution to an outstanding debate concerning the role of molecular rigidity in strong NTE materials.

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1393186

Journal Information:: Physical Review B, Vol. 94, Issue 21; ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (29)

Two Decades of Negative Thermal Expansion Research: Where Do We Stand? Lind, Cora Materials, Vol. 5, Issue 12 https://doi.org/10.3390/ma5061125	journal	June 2012
The determination of rigid-unit modes as potential soft modes for displacive phase transitions in framework crystal structures Giddy, A. P.; Dove, M. T.; Pawley, G. S. Acta Crystallographica Section A Foundations of Crystallography, Vol. 49, Issue 5 https://doi.org/10.1107/S0108767393002545	journal	September 1993
Negative thermal expansion: a review Miller, W.; Smith, C. W.; Mackenzie, D. S. Journal of Materials Science, Vol. 44, Issue 20 https://doi.org/10.1007/s10853-009-3692-4	journal	July 2009
Large Negative Thermal Expansion and Anomalous Behavior on Compression in Cubic ReO ₃ -Type A ^II B ^IV F ₆ : CaZrF ₆ and CaHfF ₆ Hancock, Justin C.; Chapman, Karena W.; Halder, Gregory J. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00662	journal	May 2015
A system with adjustable positive or negative thermal expansion Grima, Joseph N.; Farrugia, Pierre S.; Gatt, Ruben Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 463, Issue 2082 https://doi.org/10.1098/rspa.2007.1841	journal	March 2007
Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW ₂ O ₈ : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models Sanson, Andrea Chemistry of Materials, Vol. 26, Issue 12 https://doi.org/10.1021/cm501107w	journal	June 2014
Geometrical frustration, spin ice and negative thermal expansion – the physics of underconstraint Ramirez, A. P.; Broholm, C. L.; Cava, R. J. Physica B: Condensed Matter, Vol. 280, Issue 1-4 https://doi.org/10.1016/S0921-4526(99)01695-6	journal	May 2000
Elasticity and Response in Nearly Isostatic Periodic Lattices Souslov, Anton; Liu, Andrea J.; Lubensky, T. C. Physical Review Letters, Vol. 103, Issue 20 https://doi.org/10.1103/PhysRevLett.103.205503	journal	November 2009
The role of rigid unit modes in negative thermal expansion Tao, J. Z.; Sleight, A. W. Journal of Solid State Chemistry, Vol. 173, Issue 2 https://doi.org/10.1016/S0022-4596(03)00140-3	journal	July 2003
Negative Thermal Expansion in ${ZrW}_{2} O_{8}$ : Mechanisms, Rigid Unit Modes, and Neutron Total Scattering Tucker, Matthew G.; Goodwin, Andrew L.; Dove, Martin T. Physical Review Letters, Vol. 95, Issue 25 https://doi.org/10.1103/PhysRevLett.95.255501	journal	December 2005
Soft Modes and Elasticity of Nearly Isostatic Lattices: Randomness and Dissipation Mao, Xiaoming; Xu, Ning; Lubensky, T. C. Physical Review Letters, Vol. 104, Issue 8 https://doi.org/10.1103/PhysRevLett.104.085504	journal	February 2010
Dynamics of Some Constrained Lattices Simon, M. E.; Varma, C. M. Physical Review Letters, Vol. 86, Issue 9 https://doi.org/10.1103/PhysRevLett.86.1781	journal	February 2001
Surface phonons, elastic response, and conformal invariance in twisted kagome lattices Sun, K.; Souslov, A.; Mao, X. Proceedings of the National Academy of Sciences, Vol. 109, Issue 31 https://doi.org/10.1073/pnas.1119941109	journal	June 2012
Elastic properties of a class of solids with negative thermal expansion He, Yan; Cvetkovic, Vladimir; Varma, C. M. Physical Review B, Vol. 82, Issue 1 https://doi.org/10.1103/PhysRevB.82.014111	journal	July 2010
Octahedral Tilting in Perovskites. I. Geometrical Considerations Woodward, P. M. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1 https://doi.org/10.1107/S0108768196010713	journal	February 1997
Frustrated Soft Modes and Negative Thermal Expansion in ${Z r W}_{2} O_{8}$ Cao, D.; Bridges, F.; Kowach, G. R. Physical Review Letters, Vol. 89, Issue 21 https://doi.org/10.1103/PhysRevLett.89.215902	journal	November 2002
Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of Cubic ${ScF}_{3}$ Li, Chen W.; Tang, Xiaoli; Muñoz, J. A. Physical Review Letters, Vol. 107, Issue 19 https://doi.org/10.1103/PhysRevLett.107.195504	journal	November 2011
Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF ₃ Greve, Benjamin K.; Martin, Kenneth L.; Lee, Peter L. Journal of the American Chemical Society, Vol. 132, Issue 44 https://doi.org/10.1021/ja106711v	journal	November 2010
The Ginzburg interval in soft-mode phase transitions: consequences of the rigid unit mode picture Sollich, P.; Heine, V.; Dove, M. T. Journal of Physics: Condensed Matter, Vol. 6, Issue 17 https://doi.org/10.1088/0953-8984/6/17/008	journal	April 1994
Classical model of negative thermal expansion in solids with expanding bonds Schick, Joseph T.; Rappe, Andrew M. Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214304	journal	June 2016
Octahedral tilt instability of ${ReO}_{3}$ -type crystals Allen, Philip B.; Chen, Yiing-Rei; Chaudhuri, Santanu Physical Review B, Vol. 73, Issue 17 https://doi.org/10.1103/PhysRevB.73.172102	journal	May 2006
Interpretation of unexpected behavior of infrared absorption spectra of ${ScF}_{3}$ beyond the quasiharmonic approximation Piskunov, Sergei; Žguns, Pjotrs A.; Bocharov, Dmitry Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214101	journal	June 2016
Negative thermal expansion materials: technological key for control of thermal expansion Takenaka, Koshi Science and Technology of Advanced Materials, Vol. 13, Issue 1 https://doi.org/10.1088/1468-6996/13/1/013001	journal	February 2012
Negative thermal expansion of ${ScF}_{3}$ : Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble Lazar, Petr; Bučko, Tomáš; Hafner, Jürgen Physical Review B, Vol. 92, Issue 22 https://doi.org/10.1103/PhysRevB.92.224302	journal	December 2015
Soft Manifold Dynamics behind Negative Thermal Expansion Schlesinger, Z.; Rosen, J. A.; Hancock, J. N. Physical Review Letters, Vol. 101, Issue 1 https://doi.org/10.1103/PhysRevLett.101.015501	journal	June 2008
Simulation studies of at high pressure Pryde, Alexandra K. A.; Dove, Martin T.; Heine, Volker Journal of Physics: Condensed Matter, Vol. 10, Issue 38 https://doi.org/10.1088/0953-8984/10/38/004	journal	September 1998
Colossal negative thermal expansion in BiNiO3 induced by intermetallic charge transfer Azuma, Masaki; Chen, Wei-tin; Seki, Hayato Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1361	journal	June 2011
Large isotropic negative thermal expansion above a structural quantum phase transition Handunkanda, Sahan U.; Curry, Erin B.; Voronov, Vladimir Physical Review B, Vol. 92, Issue 13 https://doi.org/10.1103/PhysRevB.92.134101	journal	October 2015
New Insights into the Negative Thermal Expansion: Direct Experimental Evidence for the “Guitar-String” Effect in Cubic ScF ₃ Hu, Lei; Chen, Jun; Sanson, Andrea Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b02370	journal	June 2016

Similar Records

Giant negative thermal expansion at the nanoscale in the multifunctional material

G d_{5} {(Si, Ge)}_{4}

Journal Article · Mon Oct 07 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1393186

Belo, João H.; Pires, Ana L.; Gomes, Isabel T.; +8 more

Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material

{LiGaCr}_{4} S_{8}

Journal Article · Mon Apr 30 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1393186

Pokharel, G.; May, A. F.; Parker, D. S.; +9 more

New insights into the negative thermal expansion: Direct experimental evidence for the “guitar-string” effect in cubic ScF₃

Journal Article · Thu Jun 23 00:00:00 EDT 2016 · Journal of the American Chemical Society · OSTI ID:1393186

Hu, Lei; Chen, Jun; Sanson, Andrea; +7 more

Title: Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF 3

Citation Formats

References (29)

Similar Records

Related Subjects

Title: Two-dimensional nanoscale correlations in the strong negative thermal expansion material ${ScF}_{3}$