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Title: Negative thermal expansion near two structural quantum phase transitions

Abstract

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. As a result, we identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion

Authors:
 [1];  [1];  [2];  [3];  [4];  [1]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Brimrose Technology Corp., Sparks, MD (United States)
  4. Univ. de Costa Rica, San Jose (Costa Rica); Argonne National Lab. (ANL), Argonne, IL (United States)
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:
1419964
Alternate Identifier(s):
OSTI ID: 1413818
Grant/Contract Number:  
AC02-06CH11357; SC0016481
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Occhialini, Connor A., Handunkanda, Sahan U., Said, Ayman, Trivedi, Sudhir, Guzman-Verri, G. G., and Hancock, Jason N. Negative thermal expansion near two structural quantum phase transitions. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.070603.
Occhialini, Connor A., Handunkanda, Sahan U., Said, Ayman, Trivedi, Sudhir, Guzman-Verri, G. G., & Hancock, Jason N. Negative thermal expansion near two structural quantum phase transitions. United States. doi:10.1103/PhysRevMaterials.1.070603.
Occhialini, Connor A., Handunkanda, Sahan U., Said, Ayman, Trivedi, Sudhir, Guzman-Verri, G. G., and Hancock, Jason N. Mon . "Negative thermal expansion near two structural quantum phase transitions". United States. doi:10.1103/PhysRevMaterials.1.070603. https://www.osti.gov/servlets/purl/1419964.
@article{osti_1419964,
title = {Negative thermal expansion near two structural quantum phase transitions},
author = {Occhialini, Connor A. and Handunkanda, Sahan U. and Said, Ayman and Trivedi, Sudhir and Guzman-Verri, G. G. and Hancock, Jason N.},
abstractNote = {Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. As a result, we identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion},
doi = {10.1103/PhysRevMaterials.1.070603},
journal = {Physical Review Materials},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 5 works
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Figures / Tables:

FIG. 1 FIG. 1: Structural phase diagrams of (a) 3d transition metal trifluorides BF3 and (b) mercurous halides Hg2X2. Open circles represent solid solutions Sc1−xTixF3[18] and Hg2(Br1−xIx)2 [19], respectively. Insets show the basic volume-defining polyhedral units: (a) the BF6 octahedron and (b) the elongated square dipyramid (ESD). (c-f) Schematic structures of themore » (c) cubic trifluoride (d) rhombohedral trifluoride (e) body-centered tetragonal mercury halide, and (f) orthorhombic mercury halide. The lower panels in (e) and (f) show views down the 001 axis, showing the shift pattern of the Hg dimer across the structural transition and gray line show the BCT unit cell and the black diamond in (f) shows the orthorhombic unit cell.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.