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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1393186
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Handunkanda, Sahan U., Occhialini, Connor A., Said, Ayman H., and Hancock, Jason N. Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF3. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.214102.
Handunkanda, Sahan U., Occhialini, Connor A., Said, Ayman H., & Hancock, Jason N. Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF3. United States. https://doi.org/10.1103/PhysRevB.94.214102
Handunkanda, Sahan U., Occhialini, Connor A., Said, Ayman H., and Hancock, Jason N. Thu . "Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF3". United States. https://doi.org/10.1103/PhysRevB.94.214102.
@article{osti_1393186,
title = {Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF3},
author = {Handunkanda, Sahan U. and Occhialini, Connor A. and Said, Ayman H. and Hancock, Jason N.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.94.214102},
url = {https://www.osti.gov/biblio/1393186}, journal = {Physical Review B},
issn = {2469-9950},
number = 21,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}

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