Disorder in Ho 2 Ti 2−x Zr x O 7 : pyrochlore to defect fluorite solid solution series

Drey, Devon L.; O'Quinn, Eric C.; Subramani, Tamilarasan; Lilova, Kristina; Baldinozzi, Gianguido; Gussev, Igor M.; Fuentes, Antonio F.; Neuefeind, Joerg C.; Everett, Michelle; Sprouster, David; Navrotsky, Alexandra; Ewing, Rodney C.; Lang, Maik

doi:10.1039/D0RA07118H

Title: Disorder in Ho ₂ Ti _2−x Zr _x O ₇ : pyrochlore to defect fluorite solid solution series

Abstract

Pyrochlore (A₂B₂O₇) is an important, isometric structure-type because of its large variety of compositions and structural derivatives that are generally related to different disordering mechanisms at various spatial scales. The disordering is key to understanding variations in properties, such as magnetic behavior or ionic conduction. Neutron and X-ray total scattering methods were used to investigate the degree of structural disorder in the Ho₂Ti_2–xZr_xO₇ (x = 0.0–2.0, Δx = 0.25) solid solution series as a function of the Zr-content, x. Ordered pyrochlores (Fm3¯m) disorder to defect fluorite (Fd3¯m) via cation and anion disordering. Total scattering experiments with sensitivity to the cation and anion sublattices provide unique insight into the underlying atomic processes. Using simultaneous Rietveld refinement (long-range structure) and small-box refinement PDF analysis (short-range structure), we show that the series undergoes a rapid transformation from pyrochlore to defect fluorite at x ≈ 1.2, while the short-range structure exhibits a linear increase in a local weberite-type phase, C222₁, over the entire composition range. Enthalpies of formation from the oxides ΔH°_f,ox determined using high temperature oxide melt solution calorimetry support the structural data and provide insight into the effect of local ordering on the energetics of disorder. The measured enthalpies of mixing aremore »« less

Authors:

^[1]; O'Quinn, Eric C. ^[1]; Subramani, Tamilarasan ^[2]; Lilova, Kristina ^[2]; Baldinozzi, Gianguido ^[3]; Gussev, Igor M. ^[1];

^[4]; Neuefeind, Joerg C. ^[5]; Everett, Michelle ^[5];

^[6]; Navrotsky, Alexandra ^[2]; Ewing, Rodney C. ^[7]; Lang, Maik ^[1]

Department of Nuclear Engineering, University of Tennessee, Knoxville, USA
School of Molecular Sciences, Center for Materials of the Universe, Arizona State University, Tempe, USA
Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS, Centrale Supélec, Université Paris-Saclay, F-91190 Gif-sur-Yvette
Cinvestav Unidad Saltillo, 25900 Ramos Arizpe, Mexico
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, USA
Department of Materials Science and Chemical Engineering, State University of New York, Stony Brook, USA
Department of Geological Sciences, Stanford University, Stanford, USA

Publication Date:: Fri Sep 18 00:00:00 EDT 2020

Research Org.:: Univ. of Tennessee, Knoxville, TN (United States)

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

OSTI Identifier:: 1678814

Alternate Identifier(s):: OSTI ID: 1846577

Grant/Contract Number:: SC0020321

Resource Type:: Published Article

Journal Name:: RSC Advances

Additional Journal Information:: Journal Name: RSC Advances Journal Volume: 10 Journal Issue: 57; Journal ID: ISSN 2046-2069

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Drey, Devon L., O'Quinn, Eric C., Subramani, Tamilarasan, Lilova, Kristina, Baldinozzi, Gianguido, Gussev, Igor M., Fuentes, Antonio F., Neuefeind, Joerg C., Everett, Michelle, Sprouster, David, Navrotsky, Alexandra, Ewing, Rodney C., and Lang, Maik. Disorder in Ho 2 Ti 2−x Zr x O 7 : pyrochlore to defect fluorite solid solution series.  United Kingdom: N. p., 2020. 
Web.  doi:10.1039/D0RA07118H.

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                    Drey, Devon L., O'Quinn, Eric C., Subramani, Tamilarasan, Lilova, Kristina, Baldinozzi, Gianguido, Gussev, Igor M., Fuentes, Antonio F., Neuefeind, Joerg C., Everett, Michelle, Sprouster, David, Navrotsky, Alexandra, Ewing, Rodney C., & Lang, Maik. Disorder in Ho 2 Ti 2−x Zr x O 7 : pyrochlore to defect fluorite solid solution series.  United Kingdom.  https://doi.org/10.1039/D0RA07118H

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                    Drey, Devon L., O'Quinn, Eric C., Subramani, Tamilarasan, Lilova, Kristina, Baldinozzi, Gianguido, Gussev, Igor M., Fuentes, Antonio F., Neuefeind, Joerg C., Everett, Michelle, Sprouster, David, Navrotsky, Alexandra, Ewing, Rodney C., and Lang, Maik. Fri .  
"Disorder in Ho 2 Ti 2−x Zr x O 7 : pyrochlore to defect fluorite solid solution series".  United Kingdom.  https://doi.org/10.1039/D0RA07118H.

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@article{osti_1678814,

  title        = {Disorder in Ho 2 Ti 2−x Zr x O 7 : pyrochlore to defect fluorite solid solution series},

  author       = {Drey, Devon L. and O'Quinn, Eric C. and Subramani, Tamilarasan and Lilova, Kristina and Baldinozzi, Gianguido and Gussev, Igor M. and Fuentes, Antonio F. and Neuefeind, Joerg C. and Everett, Michelle and Sprouster, David and Navrotsky, Alexandra and Ewing, Rodney C. and Lang, Maik},

  abstractNote = {Pyrochlore (A2B2O7) is an important, isometric structure-type because of its large variety of compositions and structural derivatives that are generally related to different disordering mechanisms at various spatial scales. The disordering is key to understanding variations in properties, such as magnetic behavior or ionic conduction. Neutron and X-ray total scattering methods were used to investigate the degree of structural disorder in the Ho2Ti2–xZrxO7 (x = 0.0–2.0, Δx = 0.25) solid solution series as a function of the Zr-content, x. Ordered pyrochlores (Fm3¯m) disorder to defect fluorite (Fd3¯m) via cation and anion disordering. Total scattering experiments with sensitivity to the cation and anion sublattices provide unique insight into the underlying atomic processes. Using simultaneous Rietveld refinement (long-range structure) and small-box refinement PDF analysis (short-range structure), we show that the series undergoes a rapid transformation from pyrochlore to defect fluorite at x ≈ 1.2, while the short-range structure exhibits a linear increase in a local weberite-type phase, C2221, over the entire composition range. Enthalpies of formation from the oxides ΔH°f,ox determined using high temperature oxide melt solution calorimetry support the structural data and provide insight into the effect of local ordering on the energetics of disorder. The measured enthalpies of mixing are negative and are fit by a regular solution parameter of W = –31.8 ± 3.7 kJ mol–1. However, the extensive short-range ordering determined from the structural analysis strongly suggests that the entropies of mixing must be far less positive than implied by the random mixing of a regular solution. Here, we propose a local disordering scheme involving the pyrochlore 48f to 8a site oxygen Frenkel defect that creates 7-coordinated Zr sites contained within local weberite-type coherent nanodomains. Thus, the solid solution is best described as a mixture of two phases, with the weberite-type nanodomains triggering the long-range structural transformation to defect fluorite after accumulation above a critical concentration (50% Ti replaced by Zr).},

  doi          = {10.1039/D0RA07118H},

  journal      = {RSC Advances},

  number       = 57,

  volume       = 10,

  place        = {United Kingdom},

  year         = {Fri Sep 18 00:00:00 EDT 2020},

  month        = {Fri Sep 18 00:00:00 EDT 2020}

}

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Subramanian, M. A.; Aravamudan, G.; Subba Rao, G. V.
Progress in Solid State Chemistry, Vol. 15, Issue 2
DOI: 10.1016/0079-6786(83)90001-8

Evaluation of the Gd2(ZrxTi1 - x)2O7 pyrochlore system as an oxygen gas sensor
journal, January 1990

Moon, P. K.; Tuller, H. L.
Sensors and Actuators B: Chemical, Vol. 1, Issue 1-6
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Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides
journal, February 2007

Sickafus, Kurt E.; Grimes, Robin W.; Valdez, James A.
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Progress and new directions in high temperature calorimetry
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Navrotsky, Alexandra
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Progress and New Directions in Calorimetry: A 2014 Perspective
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Navrotsky, Alexandra
Journal of the American Ceramic Society, Vol. 97, Issue 11
DOI: 10.1111/jace.13278

Insights into the fabrication and structure of plutonium pyrochlores
journal, January 2020

Finkeldei, S.; Stennett, M. C.; Kowalski, P. M.
Journal of Materials Chemistry A, Vol. 8, Issue 5
DOI: 10.1039/C9TA05795A

Advanced characterization technique for mechanochemically synthesized materials: neutron total scattering analysis
journal, March 2018

O’Quinn, Eric C.; Bishop, Jessica L.; Sherrod, Roman
Journal of Materials Science, Vol. 53, Issue 19
DOI: 10.1007/s10853-018-2212-9

Energetics of rare-earth-doped hafnia
journal, April 2007

Simoncic, Petra; Navrotsky, Alexandra
Journal of Materials Research, Vol. 22, Issue 4
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Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides
journal, June 2004

Ewing, Rodney C.; Weber, William J.; Lian, Jie
Journal of Applied Physics, Vol. 95, Issue 11
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The pyrochlore to defect fluorite phase transition in Y2Sn2−xZrxO7
journal, January 2013

de los Reyes, Massey; Whittle, Karl R.; Zhang, Zhaoming
RSC Advances, Vol. 3, Issue 15
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Swift heavy ion track formation in Gd2Zr2−Ti O7 pyrochlore: Effect of electronic energy loss
journal, October 2014

Lang, Maik; Toulemonde, Marcel; Zhang, Jiaming
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 336
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Single-ion tracks in ${Gd}_{2} {Zr}_{2 - x} {Ti}_{x} O_{7}$ pyrochlores irradiated with swift heavy ions
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Lang, Maik; Lian, Jie; Zhang, Jiaming
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Thermodynamics of Solids
journal, October 1962

Swalin, R. A.; King, Allen L.
American Journal of Physics, Vol. 30, Issue 10
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Abstract

Citation Formats

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On the use of modification functions when Fourier transforming total scattering data
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