skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Reprobing the mechanism of negative thermal expansion in siliceous faujasite

Abstract

A combination of Rietveld refinement and PDF analysis of total neutron scattering data are used to provide further insight into the negative thermal expansion mechanism of siliceous faujasite. The negative thermal expansion mechanism of siliceous faujasite is attributed to the transverse vibrations of bridging oxygen atoms resulting in the coupled librations of the SiO4 tetrahedra. The constituent SiO4 tetrahedra are revealed to expand in size with temperature which is a behaviour that has not been determined directly previously and they are also shown to undergo some distortion as temperature is increased. However, these distortions are not distinct enough in any geometric manner for the average behaviour of the SiO4 tetrahedra not to be considered as that of a rigid units. The work further displays the benefits of using total scattering experiments to unveil the finer details of dynamic thermomechanical processes within crystalline materials.

Authors:
 [1];  [2];  [2];  [2];  [3];  [3]
  1. Univ. of Manchester (United Kingdom). Centre for Nanoporous Materials, School of Chemistry
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  3. Univ. of Birmingham, Edgbaston, Birmingham (United Kingdom). School of Chemistry
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1334420
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 24; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Attfield, Martin P., Feygenson, Mikhail, Neuefeind, Joerg C., Proffen, Thomas E., Lucas, T. C. A., and Hriljac, Joseph Anthony. Reprobing the mechanism of negative thermal expansion in siliceous faujasite. United States: N. p., 2016. Web. https://doi.org/10.1039/C5RA23827G.
Attfield, Martin P., Feygenson, Mikhail, Neuefeind, Joerg C., Proffen, Thomas E., Lucas, T. C. A., & Hriljac, Joseph Anthony. Reprobing the mechanism of negative thermal expansion in siliceous faujasite. United States. https://doi.org/10.1039/C5RA23827G
Attfield, Martin P., Feygenson, Mikhail, Neuefeind, Joerg C., Proffen, Thomas E., Lucas, T. C. A., and Hriljac, Joseph Anthony. Thu . "Reprobing the mechanism of negative thermal expansion in siliceous faujasite". United States. https://doi.org/10.1039/C5RA23827G. https://www.osti.gov/servlets/purl/1334420.
@article{osti_1334420,
title = {Reprobing the mechanism of negative thermal expansion in siliceous faujasite},
author = {Attfield, Martin P. and Feygenson, Mikhail and Neuefeind, Joerg C. and Proffen, Thomas E. and Lucas, T. C. A. and Hriljac, Joseph Anthony},
abstractNote = {A combination of Rietveld refinement and PDF analysis of total neutron scattering data are used to provide further insight into the negative thermal expansion mechanism of siliceous faujasite. The negative thermal expansion mechanism of siliceous faujasite is attributed to the transverse vibrations of bridging oxygen atoms resulting in the coupled librations of the SiO4 tetrahedra. The constituent SiO4 tetrahedra are revealed to expand in size with temperature which is a behaviour that has not been determined directly previously and they are also shown to undergo some distortion as temperature is increased. However, these distortions are not distinct enough in any geometric manner for the average behaviour of the SiO4 tetrahedra not to be considered as that of a rigid units. The work further displays the benefits of using total scattering experiments to unveil the finer details of dynamic thermomechanical processes within crystalline materials.},
doi = {10.1039/C5RA23827G},
journal = {RSC Advances},
number = 24,
volume = 6,
place = {United States},
year = {2016},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Two Decades of Negative Thermal Expansion Research: Where Do We Stand?
journal, June 2012


Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8
journal, April 1996


Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF 3
journal, November 2010

  • Greve, Benjamin K.; Martin, Kenneth L.; Lee, Peter L.
  • Journal of the American Chemical Society, Vol. 132, Issue 44
  • DOI: 10.1021/ja106711v

The widespread occurrence of negative thermal expansion in zeolites
journal, January 2001

  • Lightfoot, Philip; Woodcock, David A.; Maple, Martin J.
  • Journal of Materials Chemistry, Vol. 11, Issue 1
  • DOI: 10.1039/b002950p

Exceptional Negative Thermal Expansion in AlPO 4 -17
journal, July 1998

  • Attfield, Martin P.; Sleight, Arthur W.
  • Chemistry of Materials, Vol. 10, Issue 7
  • DOI: 10.1021/cm9801587

Elucidating Negative Thermal Expansion in MOF-5
journal, September 2010

  • Lock, Nina; Wu, Yue; Christensen, Mogens
  • The Journal of Physical Chemistry C, Vol. 114, Issue 39
  • DOI: 10.1021/jp103212z

Negative Thermal Expansion in the Metal-Organic Framework Material Cu 3 (1,3,5-benzenetricarboxylate) 2
journal, November 2008

  • Wu, Yue; Kobayashi, Atsushi; Halder, Gregory J.
  • Angewandte Chemie International Edition, Vol. 47, Issue 46
  • DOI: 10.1002/anie.200803925

An X-ray Diffraction and MAS NMR Study of the Thermal Expansion Properties of Calcined Siliceous Ferrierite
journal, April 2003

  • Bull, Ivor; Lightfoot, Philip; Villaescusa, Luis A.
  • Journal of the American Chemical Society, Vol. 125, Issue 14
  • DOI: 10.1021/ja0292400

Negative Thermal Expansion in ZrW 2 O 8 : Mechanisms, Rigid Unit Modes, and Neutron Total Scattering
journal, December 2005


Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle
journal, July 2008


Local Vibrations and Negative Thermal Expansion in ZrW 2 O 8
journal, January 2014


Direct Observation of a Transverse Vibrational Mechanism for Negative Thermal Expansion in Zn(CN) 2 :  An Atomic Pair Distribution Function Analysis
journal, November 2005

  • Chapman, Karena W.; Chupas, Peter J.; Kepert, Cameron J.
  • Journal of the American Chemical Society, Vol. 127, Issue 44
  • DOI: 10.1021/ja055197f

Surprises from a Simple Material—The Structure and Properties of Nickel Cyanide
journal, September 2007

  • Hibble, Simon J.; Chippindale, Ann M.; Pohl, Alexander H.
  • Angewandte Chemie International Edition, Vol. 46, Issue 37
  • DOI: 10.1002/anie.200701246

Anomalous Thermal Expansion of Cuprites: A Combined High Resolution Pair Distribution Function and Geometric Analysis
journal, January 2009

  • Chapman, Karena W.; Chupas, Peter J.
  • Chemistry of Materials, Vol. 21, Issue 2
  • DOI: 10.1021/cm802900t

Study of the negative thermal expansion of cuprite-type structures by means of temperature-dependent pair distribution function analysis: Preliminary results
journal, September 2008

  • Dapiaggi, Monica; Kim, HyunJeong; Božin, Emil S.
  • Journal of Physics and Chemistry of Solids, Vol. 69, Issue 9
  • DOI: 10.1016/j.jpcs.2008.03.030

Investigation of the Negative Thermal Expansion Mechanism of Zeolite Chabazite Using the Pair Distribution Function Method
journal, May 2005

  • Martínez-Iñesta, María M.; Lobo, Raúl F.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 19
  • DOI: 10.1021/jp044165w

Negative Thermal Expansion in the Siliceous Zeolites Chabazite and ITQ-4:  A Neutron Powder Diffraction Study
journal, September 1999

  • Woodcock, David A.; Lightfoot, Philip; Villaescusa, Luis A.
  • Chemistry of Materials, Vol. 11, Issue 9
  • DOI: 10.1021/cm991047q

Strong negative thermal expansion in siliceous faujasite
journal, January 1998


Negative Thermal Expansion in the Aluminum and Gallium Phosphate Zeotypes with CHA and AEI Structure types
journal, July 2009

  • Amri, Mahrez; Walton, Richard I.
  • Chemistry of Materials, Vol. 21, Issue 14
  • DOI: 10.1021/cm901140u

PH2O-dependent structural phase transitions in the zeolite mesolite: Real- and reciprocal-space crystal structure refinements
journal, May 2010

  • Wang, H. W.; Bish, D. L.; Ma, H.
  • American Mineralogist, Vol. 95, Issue 5-6
  • DOI: 10.2138/am.2010.3443

From Average to Local Structure: A Rietveld and an Atomic Pair Distribution Function (PDF) Study of Selenium Clusters in Zeolite-NdY
journal, September 2009

  • Abeykoon, A. M. Milinda; Donner, Wolfgang; Brunelli, Michela
  • Journal of the American Chemical Society, Vol. 131, Issue 37
  • DOI: 10.1021/ja905164e

A pair distribution function analysis of zeolite beta
journal, January 2005

  • Martínez-Iñesta, María M.; Peral, Inmaculada; Proffen, Thomas
  • Microporous and Mesoporous Materials, Vol. 77, Issue 1
  • DOI: 10.1016/j.micromeso.2004.07.040

Characterization of defects in dealuminated faujasite
journal, November 1988


Powder Neutron Diffraction and 29Si MAS NMR Studies of Siliceous Zeolite-Y
journal, September 1993

  • Hriljac, J. A.; Eddy, M. M.; Cheetham, A. K.
  • Journal of Solid State Chemistry, Vol. 106, Issue 1
  • DOI: 10.1006/jssc.1993.1265

Silanol chemistry in siliceous faujasite
journal, May 1992


The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
journal, September 2012

  • Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287
  • DOI: 10.1016/j.nimb.2012.05.037

EXPGUI , a graphical user interface for GSAS
journal, April 2001


On the use of modification functions when Fourier transforming total scattering data
journal, October 2012


Direct measurement of the Si-O bond length and orientational disorder in the high-temperature phase of cristobalite
journal, May 1997

  • Dove, Martin T.; Keen, David A.; Hannon, Alex C.
  • Physics and Chemistry of Minerals, Vol. 24, Issue 4
  • DOI: 10.1007/s002690050043

The effect of extra framework species on the intrinsic negative thermal expansion property of zeolites with the LTA topology
journal, January 2012

  • Carey, Thomas; Corma, Avelino; Rey, Fernando
  • Chemical Communications, Vol. 48, Issue 47
  • DOI: 10.1039/c2cc30582h

    Works referencing / citing this record:

    Monitoring the assembly–disassembly–organisation–reassembly process of germanosilicate UTL through in situ pair distribution function analysis
    journal, January 2018

    • Henkelis, Susan E.; Morris, Samuel A.; Mazur, Michal
    • Journal of Materials Chemistry A, Vol. 6, Issue 35
    • DOI: 10.1039/c8ta04320e