High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr)

Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye; Fuentes, Antonio F.; Yan, Jinyuan; Ewing, Rodney C.; Mao, Wendy L.

doi:10.1063/1.4974871

Title: High-pressure behavior of A ₂ B ₂ O ₇ pyrochlore (A=Eu, Dy; B=Ti, Zr)

Abstract

In situ high-pressure X-ray diffraction and Raman spectroscopy were used to determine the influence of composition on the high-pressure behavior of A₂B₂O₇ pyrochlore (A = Eu, Dy; B = Ti, Zr) up to ~50 GPa. Based on X-ray diffraction results, all compositions transformed to the high-pressure cotunnite structure. The B-site cation species had a larger effect on the transition pressure than the A-site cation species, with the onset of the phase transformation occurring at ~41 GPa for B = Ti and ~16 GPa B = Zr. However, the A-site cation affected the kinetics of the phase transformation, with the transformation for compositions with the smaller ionic radii, i.e., A = Dy, proceeding faster than those with a larger ionic radii, i.e., A = Eu. These results were consistent with previous work in which the radius-ratio of the A- and B-site cations determined the energetics of disordering, and compositions with more similarly sized A- and B-site cations had a lower defect formation energy. Raman spectra revealed differences in the degree of short-range order of the different compositions. Due to the large phase fraction of cotunnite at high pressure for B = Zr compositions, Raman modes for cotunnite could be observed, withmore »« less

Authors:

^[1];

^[1]; Park, Sulgiye ^[1];

^[2]; Yan, Jinyuan ^[3]; Ewing, Rodney C. ^[1]; Mao, Wendy L. ^[4]

Stanford Univ., CA (United States). Dept. of Geological Sciences
National Polytechnic Institute Saltillo Unit, Coahuila (Mexico)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
Stanford Univ., CA (United States). Dept. of Geological Sciences; SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials and Energy Sciences

Publication Date:: Tue Jan 24 00:00:00 EST 2017

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

OSTI Identifier:: 1360963

Alternate Identifier(s):: OSTI ID: 1361754; OSTI ID: 1468338

Grant/Contract Number:: AC02-76SF00515; SC0001089; NA0001974; FG02-99ER45775; AC02-06CH11357; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 121; Journal Issue: 4; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Rittman, Dylan R., Turner, Katlyn M., Park, Sulgiye, Fuentes, Antonio F., Yan, Jinyuan, Ewing, Rodney C., and Mao, Wendy L. High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr).  United States: N. p., 2017. 
Web.  doi:10.1063/1.4974871.

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                    Rittman, Dylan R., Turner, Katlyn M., Park, Sulgiye, Fuentes, Antonio F., Yan, Jinyuan, Ewing, Rodney C., & Mao, Wendy L. High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr).  United States.  https://doi.org/10.1063/1.4974871

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                    Rittman, Dylan R., Turner, Katlyn M., Park, Sulgiye, Fuentes, Antonio F., Yan, Jinyuan, Ewing, Rodney C., and Mao, Wendy L. Tue .  
"High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr)".  United States.  https://doi.org/10.1063/1.4974871.  https://www.osti.gov/servlets/purl/1360963.

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@article{osti_1360963,

  title        = {High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr)},

  author       = {Rittman, Dylan R. and Turner, Katlyn M. and Park, Sulgiye and Fuentes, Antonio F. and Yan, Jinyuan and Ewing, Rodney C. and Mao, Wendy L.},

  abstractNote = {In situ high-pressure X-ray diffraction and Raman spectroscopy were used to determine the influence of composition on the high-pressure behavior of A2B2O7 pyrochlore (A = Eu, Dy; B = Ti, Zr) up to ~50 GPa. Based on X-ray diffraction results, all compositions transformed to the high-pressure cotunnite structure. The B-site cation species had a larger effect on the transition pressure than the A-site cation species, with the onset of the phase transformation occurring at ~41 GPa for B = Ti and ~16 GPa B = Zr. However, the A-site cation affected the kinetics of the phase transformation, with the transformation for compositions with the smaller ionic radii, i.e., A = Dy, proceeding faster than those with a larger ionic radii, i.e., A = Eu. These results were consistent with previous work in which the radius-ratio of the A- and B-site cations determined the energetics of disordering, and compositions with more similarly sized A- and B-site cations had a lower defect formation energy. Raman spectra revealed differences in the degree of short-range order of the different compositions. Due to the large phase fraction of cotunnite at high pressure for B = Zr compositions, Raman modes for cotunnite could be observed, with more modes recorded for A = Eu than A = Dy. These additional modes are attributed to increased short-to-medium range ordering in the initially pyrochlore structured Eu2Zr2O7 as compared with the initially defect-fluorite structured Dy2Zr2O7.},

  doi          = {10.1063/1.4974871},

  journal      = {Journal of Applied Physics},

  number       = 4,

  volume       = 121,

  place        = {United States},

  year         = {Tue Jan 24 00:00:00 EST 2017},

  month        = {Tue Jan 24 00:00:00 EST 2017}

}

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Works referenced in this record:

Connection between oxygen-ion conductivity of pyrochlore fuel-cell materials and structural change with composition and temperature
journal, April 2000

Wuensch, B.
Solid State Ionics, Vol. 129, Issue 1-4
DOI: 10.1016/S0167-2738(99)00320-3

Raman and x-ray absorption spectroscopy study of the phase evolution induced by mechanical milling and thermal treatments in $R$ $_{2}$ Ti $_{2}$ O $_{7}$ pyrochlores
journal, September 2011

Sanjuán, M. L.; Guglieri, C.; Díaz-Moreno, S.
Physical Review B, Vol. 84, Issue 10
DOI: 10.1103/PhysRevB.84.104207

Oxygen migration in A2B2O7 pyrochlores
journal, April 2001

Pirzada, M.
Solid State Ionics, Vol. 140, Issue 3-4
DOI: 10.1016/S0167-2738(00)00836-5

Quantum and thermal spin relaxation in the diluted spin ice ${Dy}_{2 - x} M_{x} {Ti}_{2} O_{7}$ $(M = Lu, Y)$
journal, November 2004

Snyder, J.; Ueland, B. G.; Mizel, Ari
Physical Review B, Vol. 70, Issue 18
DOI: 10.1103/PhysRevB.70.184431

Structural distortions and phase transformations in Sm2Zr2O7 pyrochlore at high pressures
journal, June 2007

Zhang, F. X.; Lian, J.; Becker, U.
Chemical Physics Letters, Vol. 441, Issue 4-6
DOI: 10.1016/j.cplett.2007.05.018

High-pressure x-ray diffraction study of ${CeO}_{2}$ to 70 GPa and pressure-induced phase transformation from the fluorite structure
journal, October 1988

Duclos, Steven J.; Vohra, Yogesh K.; Ruoff, Arthur L.
Physical Review B, Vol. 38, Issue 11
DOI: 10.1103/PhysRevB.38.7755

Disorder in Pyrochlore Oxides
journal, August 2000

Minervini, Licia; Grimes, Robin W.; Sickafus, Kurt E.
Journal of the American Ceramic Society, Vol. 83, Issue 8
DOI: 10.1111/j.1151-2916.2000.tb01484.x

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
journal, September 2013

Wang, Bao-Tian; Zhang, Ping; Lizárraga, Raquel
Physical Review B, Vol. 88, Issue 10
DOI: 10.1103/PhysRevB.88.104107

High pressure phase transitions and compressibilities of Er[sub 2]Zr[sub 2]O[sub 7] and Ho[sub 2]Zr[sub 2]O[sub 7]
journal, January 2008

Zhang, F. X.; Lang, M.; Becker, U.
Applied Physics Letters, Vol. 92, Issue 1
DOI: 10.1063/1.2830832

Silicone fluid as a high‐pressure medium in diamond anvil cells
journal, February 1996

Ragan, Deirdre D.; Clarke, David R.; Schiferl, David
Review of Scientific Instruments, Vol. 67, Issue 2
DOI: 10.1063/1.1146627

Nanoscale manipulation of the properties of solids at high pressure with relativistic heavy ions
journal, September 2009

Lang, Maik; Zhang, Fuxiang; Zhang, Jiaming
Nature Materials, Vol. 8, Issue 10
DOI: 10.1038/nmat2528

Behavior of actinide dioxides under pressure: $U O_{2}$ and $Th O_{2}$
journal, July 2004

Idiri, M.; Le Bihan, T.; Heathman, S.
Physical Review B, Vol. 70, Issue 1
DOI: 10.1103/PhysRevB.70.014113

Dirac Strings and Magnetic Monopoles in the Spin Ice Dy2Ti2O7
journal, September 2009

Morris, D. J. P.; Tennant, D. A.; Grigera, S. A.
Science, Vol. 326, Issue 5951
DOI: 10.1126/science.1178868

Rare-earth titanates and stannates of pyrochlore structure; vibrational spectra and force fields
journal, April 1983

Vandenborre, M. T.; Husson, E.; Chatry, J. P.
Journal of Raman Spectroscopy, Vol. 14, Issue 2
DOI: 10.1002/jrs.1250140202

Influence of structural disorder on the dynamics of mobile oxygen ions in Dy2(Ti1−yZry)2O7
journal, November 2007

Moreno, Karla J.; Fuentes, Antonio F.; Amador, Ulises
Journal of Non-Crystalline Solids, Vol. 353, Issue 41-43
DOI: 10.1016/j.jnoncrysol.2007.04.037

High-pressure Raman and x-ray study of the spin-frustrated pyrochlore ${Gd}_{2} {Ti}_{2} O_{7}$
journal, August 2006

Saha, Surajit; Muthu, D. V. S.; Pascanut, C.
Physical Review B, Vol. 74, Issue 6
DOI: 10.1103/PhysRevB.74.064109

Systematics of the pyrochlore structure type, ideal A2B2X6Y
journal, June 1984

Chakoumakos, Bryan C.
Journal of Solid State Chemistry, Vol. 53, Issue 1
DOI: 10.1016/0022-4596(84)90234-2

Phase Stability and Pressure Dependence of Defect Formation in ${Gd}_{2} {Ti}_{2} O_{7}$ and ${Gd}_{2} {Zr}_{2} O_{7}$ Pyrochlores
journal, January 2008

Zhang, F. X.; Wang, J. W.; Lian, J.
Physical Review Letters, Vol. 100, Issue 4
DOI: 10.1103/PhysRevLett.100.045503

Defect formation energies in A 2 B 2 O 7 pyrochlores
journal, October 2015

Li, Yan; Kowalski, Piotr M.; Beridze, George
Scripta Materialia, Vol. 107
DOI: 10.1016/j.scriptamat.2015.05.010

The Structural Transformation from the Pyrochlore Structure, A2B2O7, to the Fluorite Structure, AO2, Studied by Raman Spectroscopy and Defect Chemistry Modeling
journal, August 2001

Glerup, Marianne; Nielsen, Ole Faurskov; Poulsen, Finn Willy
Journal of Solid State Chemistry, Vol. 160, Issue 1
DOI: 10.1006/jssc.2000.9142

Pressure-induced order–disorder transitions in pyrochlore RE2Ti2O7 (RE=Y, Gd)
journal, September 2006

Zhang, F. X.; Manoun, B.; Saxena, S. K.
Materials Letters, Vol. 60, Issue 21-22
DOI: 10.1016/j.matlet.2006.01.095

Zirconate pyrochlores under high pressure
journal, January 2010

Xiao, H. Y.; Zhang, F. X.; Gao, Fei
Physical Chemistry Chemical Physics, Vol. 12, Issue 39
DOI: 10.1039/c0cp00278j

Characterization of Anion Disorder in Zirconate A ₂ B ₂ O ₇ Compounds by Raman Spectroscopy
journal, September 1979

Scheetz, Barry E.; White, William B.
Journal of the American Ceramic Society, Vol. 62, Issue 9-10
DOI: 10.1111/j.1151-2916.1979.tb19107.x

Structural changes and pressure-induced amorphization in rare earth titanates RE2Ti2O7 (RE: Gd, Sm) with pyrochlore structure
journal, September 2005

Zhang, F. X.; Saxena, S. K.
Chemical Physics Letters, Vol. 413, Issue 1-3
DOI: 10.1016/j.cplett.2005.07.094

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

Klotz, S.; Chervin, J-C.; Munsch, P.
Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413
DOI: 10.1088/0022-3727/42/7/075413

Cooperative oxygen ion dynamics in ${Gd}_{2} {Ti}_{2 - y} {Zr}_{y} O_{7}$
journal, April 2005

Moreno, K. J.; Mendoza-Suárez, G.; Fuentes, A. F.
Physical Review B, Vol. 71, Issue 13
DOI: 10.1103/PhysRevB.71.132301

Atomic disorder in Gd ₂ Zr ₂ O ₇ pyrochlore
journal, May 2015

Zhang, F. X.; Lang, M.; Ewing, R. C.
Applied Physics Letters, Vol. 106, Issue 19
DOI: 10.1063/1.4921268

Oxide pyrochlores — A review
journal, January 1983

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

Pressure and temperature phase diagram of Gd ₂ Ti ₂ O ₇ under irradiation
journal, November 2014

Catillon, G.; Chartier, A.
Journal of Applied Physics, Vol. 116, Issue 19
DOI: 10.1063/1.4901577

High-pressure structural changes in the ${Gd}_{2} {Zr}_{2} O_{7}$ pyrochlore
journal, December 2007

Zhang, F. X.; Lian, J.; Becker, U.
Physical Review B, Vol. 76, Issue 21
DOI: 10.1103/PhysRevB.76.214104

Radiation-induced amorphization of rare-earth titanate pyrochlores
journal, October 2003

Lian, Jie; Chen, Jian; Wang, L. M.
Physical Review B, Vol. 68, Issue 13
DOI: 10.1103/PhysRevB.68.134107

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015

Prescher, Clemens; Prakapenka, Vitali B.
High Pressure Research, Vol. 35, Issue 3
DOI: 10.1080/08957959.2015.1059835

Ab initio investigation of phase stability of $Y_{2} {Ti}_{2} O_{7}$ and $Y_{2} {Zr}_{2} O_{7}$ under high pressure
journal, December 2009

Xiao, H. Y.; Gao, Fei; Weber, W. J.
Physical Review B, Vol. 80, Issue 21
DOI: 10.1103/PhysRevB.80.212102

Radiation Tolerance of Complex Oxides
journal, August 2000

Sickafus, K. E.
Science, Vol. 289, Issue 5480
DOI: 10.1126/science.289.5480.748

Preparation, XRD and Raman spectroscopic studies on new compounds RE2Hf2O7 (RE=Dy, Ho, Er, Tm, Lu, Y): Pyrochlores or defect-fluorite?
journal, July 2006

Mandal, B. P.; Garg, Nandini; Sharma, Surinder M.
Journal of Solid State Chemistry, Vol. 179, Issue 7
DOI: 10.1016/j.jssc.2006.03.036

Order–disorder transition in the Nd2−yYyZr2O7 system: Probed by X-ray diffraction and Raman spectroscopy
journal, January 2010

Mandal, B. P.; Krishna, P. S. R.; Tyagi, A. K.
Journal of Solid State Chemistry, Vol. 183, Issue 1
DOI: 10.1016/j.jssc.2009.10.010

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
DOI: 10.1063/1.1707213

Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions
journal, January 1986

Mao, H. K.; Xu, J.; Bell, P. M.
Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676
DOI: 10.1029/JB091iB05p04673

Synthesis of disordered pyrochlores, Ti2O7 (, Gd and Dy), by mechanical milling of constituent oxides
journal, April 2005

Fuentes, Antonio F.; Boulahya, Khalid; Maczka, Miroslaw
Solid State Sciences, Vol. 7, Issue 4
DOI: 10.1016/j.solidstatesciences.2005.01.002

Pressure-Induced Disordering and Anomalous Lattice Expansion in ${La}_{2} {Zr}_{2} O_{7}$ Pyrochlore
journal, June 2010

Zhang, F. X.; Lang, M.; Liu, Zhenxian
Physical Review Letters, Vol. 105, Issue 1
DOI: 10.1103/PhysRevLett.105.015503

Pressure induced structural transformation in Gd ₂ Ti ₂ O ₇ and Gd ₂ Zr ₂ O ₇
journal, January 2011

Xiao, H. Y.; Weber, W. J.
Journal of Physics: Condensed Matter, Vol. 23, Issue 3
DOI: 10.1088/0953-8984/23/3/035501

High ionic conductivity in the pyrochlore-type Gd2−yLayZr2O7 solid solution (0≤y≤1)
journal, November 2008

Diazguillen, J.; Diazguillen, M.; Padmasree, K.
Solid State Ionics, Vol. 179, Issue 38
DOI: 10.1016/j.ssi.2008.07.015

Probing disorder in isometric pyrochlore and related complex oxides
journal, February 2016

Shamblin, Jacob; Feygenson, Mikhail; Neuefeind, Joerg
Nature Materials, Vol. 15, Issue 5
DOI: 10.1038/nmat4581

High-pressure Raman study of ${CeO}_{2}$ to 35 GPa and pressure-induced phase transformation from the fluorite structure
journal, March 1988

Kourouklis, G. A.; Jayaraman, A.; Espinosa, G. P.
Physical Review B, Vol. 37, Issue 8
DOI: 10.1103/PhysRevB.37.4250

Works referencing / citing this record:

Synthesis, characterization, and biocompatibility of lanthanum titanate nanoparticles in albino mice in a sex-specific manner
journal, January 2020

Akram, Irum Naz; Akhtar, Sana; Khadija, Ghulam
Naunyn-Schmiedeberg's Archives of Pharmacology, Vol. 393, Issue 6
DOI: 10.1007/s00210-020-01819-z

Pressure-induced phase transition of La ₂ Zr ₂ O ₇ and La _0.5 Gd _1.5 Zr ₂ O ₇ pyrochlore
journal, January 2019

Niu, Jingjing; Wu, Xiang; Zhang, Haibin
RSC Advances, Vol. 9, Issue 33
DOI: 10.1039/c9ra03438b

Pressure-induced order–disorder transition in Gd _1.5 Ce _0.5 Ti ₂ O ₇ pyrochlore
journal, September 2019

Niu, Jingjing; Wu, Xiang; Zhang, Haibin
Royal Society Open Science, Vol. 6, Issue 9
DOI: 10.1098/rsos.190842

Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?
journal, December 2019

Biesner, Tobias; Uykur, Ece
Crystals, Vol. 10, Issue 1
DOI: 10.3390/cryst10010004

Strain engineered pyrochlore at high pressure
journal, May 2017

Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye
Scientific Reports, Vol. 7, Issue 1
DOI: 10.1038/s41598-017-02637-9

Pressure-induced order–disorder transition in Gd _1.5 Ce _0.5 Ti ₂ O ₇ pyrochlore
journal, September 2019

Niu, Jingjing; Wu, Xiang; Zhang, Haibin
Royal Society Open Science, Vol. 6, Issue 9
DOI: 10.1098/rsos.190842

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Title: High-pressure behavior of A 2 B 2 O 7 pyrochlore (A=Eu, Dy; B=Ti, Zr)

Abstract

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Cooperative oxygen ion dynamics in Gd 2 Ti 2 − y Zr y O 7 journal, April 2005

Atomic disorder in Gd 2 Zr 2 O 7 pyrochlore journal, May 2015

Oxide pyrochlores — A review journal, January 1983

Pressure and temperature phase diagram of Gd 2 Ti 2 O 7 under irradiation journal, November 2014

High-pressure structural changes in the Gd 2 Zr 2 O 7 pyrochlore journal, December 2007

Radiation-induced amorphization of rare-earth titanate pyrochlores journal, October 2003

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal, May 2015

Ab initio investigation of phase stability of Y 2 Ti 2 O 7 and Y 2 Zr 2 O 7 under high pressure journal, December 2009

Radiation Tolerance of Complex Oxides journal, August 2000

Preparation, XRD and Raman spectroscopic studies on new compounds RE2Hf2O7 (RE=Dy, Ho, Er, Tm, Lu, Y): Pyrochlores or defect-fluorite? journal, July 2006

Order–disorder transition in the Nd2−yYyZr2O7 system: Probed by X-ray diffraction and Raman spectroscopy journal, January 2010

Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides journal, June 2004

Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions journal, January 1986

Synthesis of disordered pyrochlores, Ti2O7 (, Gd and Dy), by mechanical milling of constituent oxides journal, April 2005

Pressure-Induced Disordering and Anomalous Lattice Expansion in La 2 Zr 2 O 7 Pyrochlore journal, June 2010

Pressure induced structural transformation in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 journal, January 2011

High ionic conductivity in the pyrochlore-type Gd2−yLayZr2O7 solid solution (0≤y≤1) journal, November 2008

Probing disorder in isometric pyrochlore and related complex oxides journal, February 2016

High-pressure Raman study of CeO 2 to 35 GPa and pressure-induced phase transformation from the fluorite structure journal, March 1988

Synthesis, characterization, and biocompatibility of lanthanum titanate nanoparticles in albino mice in a sex-specific manner journal, January 2020

Pressure-induced phase transition of La 2 Zr 2 O 7 and La 0.5 Gd 1.5 Zr 2 O 7 pyrochlore journal, January 2019

Pressure-induced order–disorder transition in Gd 1.5 Ce 0.5 Ti 2 O 7 pyrochlore journal, September 2019

Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids? journal, December 2019

Strain engineered pyrochlore at high pressure journal, May 2017

Pressure-induced order–disorder transition in Gd 1.5 Ce 0.5 Ti 2 O 7 pyrochlore journal, September 2019

Title: High-pressure behavior of A ₂ B ₂ O ₇ pyrochlore (A=Eu, Dy; B=Ti, Zr)

Connection between oxygen-ion conductivity of pyrochlore fuel-cell materials and structural change with composition and temperature
journal, April 2000

Raman and x-ray absorption spectroscopy study of the phase evolution induced by mechanical milling and thermal treatments in $R$ $_{2}$ Ti $_{2}$ O $_{7}$ pyrochlores
journal, September 2011

Oxygen migration in A2B2O7 pyrochlores
journal, April 2001

Quantum and thermal spin relaxation in the diluted spin ice ${Dy}_{2 - x} M_{x} {Ti}_{2} O_{7}$ $(M = Lu, Y)$
journal, November 2004

Structural distortions and phase transformations in Sm2Zr2O7 pyrochlore at high pressures
journal, June 2007

High-pressure x-ray diffraction study of ${CeO}_{2}$ to 70 GPa and pressure-induced phase transformation from the fluorite structure
journal, October 1988

Disorder in Pyrochlore Oxides
journal, August 2000

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
journal, September 2013

High pressure phase transitions and compressibilities of Er[sub 2]Zr[sub 2]O[sub 7] and Ho[sub 2]Zr[sub 2]O[sub 7]
journal, January 2008

Silicone fluid as a high‐pressure medium in diamond anvil cells
journal, February 1996

Nanoscale manipulation of the properties of solids at high pressure with relativistic heavy ions
journal, September 2009

Behavior of actinide dioxides under pressure: $U O_{2}$ and $Th O_{2}$
journal, July 2004

Dirac Strings and Magnetic Monopoles in the Spin Ice Dy2Ti2O7
journal, September 2009

Rare-earth titanates and stannates of pyrochlore structure; vibrational spectra and force fields
journal, April 1983

Influence of structural disorder on the dynamics of mobile oxygen ions in Dy2(Ti1−yZry)2O7
journal, November 2007

High-pressure Raman and x-ray study of the spin-frustrated pyrochlore ${Gd}_{2} {Ti}_{2} O_{7}$
journal, August 2006

Systematics of the pyrochlore structure type, ideal A2B2X6Y
journal, June 1984

Phase Stability and Pressure Dependence of Defect Formation in ${Gd}_{2} {Ti}_{2} O_{7}$ and ${Gd}_{2} {Zr}_{2} O_{7}$ Pyrochlores
journal, January 2008

Defect formation energies in A 2 B 2 O 7 pyrochlores
journal, October 2015

The Structural Transformation from the Pyrochlore Structure, A2B2O7, to the Fluorite Structure, AO2, Studied by Raman Spectroscopy and Defect Chemistry Modeling
journal, August 2001

Pressure-induced order–disorder transitions in pyrochlore RE2Ti2O7 (RE=Y, Gd)
journal, September 2006

Zirconate pyrochlores under high pressure
journal, January 2010

Characterization of Anion Disorder in Zirconate A ₂ B ₂ O ₇ Compounds by Raman Spectroscopy
journal, September 1979

Structural changes and pressure-induced amorphization in rare earth titanates RE2Ti2O7 (RE: Gd, Sm) with pyrochlore structure
journal, September 2005

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

Cooperative oxygen ion dynamics in ${Gd}_{2} {Ti}_{2 - y} {Zr}_{y} O_{7}$
journal, April 2005

Atomic disorder in Gd ₂ Zr ₂ O ₇ pyrochlore
journal, May 2015

Oxide pyrochlores — A review
journal, January 1983

Pressure and temperature phase diagram of Gd ₂ Ti ₂ O ₇ under irradiation
journal, November 2014

High-pressure structural changes in the ${Gd}_{2} {Zr}_{2} O_{7}$ pyrochlore
journal, December 2007

Radiation-induced amorphization of rare-earth titanate pyrochlores
journal, October 2003

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015

Ab initio investigation of phase stability of $Y_{2} {Ti}_{2} O_{7}$ and $Y_{2} {Zr}_{2} O_{7}$ under high pressure
journal, December 2009

Radiation Tolerance of Complex Oxides
journal, August 2000

Preparation, XRD and Raman spectroscopic studies on new compounds RE2Hf2O7 (RE=Dy, Ho, Er, Tm, Lu, Y): Pyrochlores or defect-fluorite?
journal, July 2006

Order–disorder transition in the Nd2−yYyZr2O7 system: Probed by X-ray diffraction and Raman spectroscopy
journal, January 2010

Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides
journal, June 2004

Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions
journal, January 1986

Synthesis of disordered pyrochlores, Ti2O7 (, Gd and Dy), by mechanical milling of constituent oxides
journal, April 2005

Pressure-Induced Disordering and Anomalous Lattice Expansion in ${La}_{2} {Zr}_{2} O_{7}$ Pyrochlore
journal, June 2010

Pressure induced structural transformation in Gd ₂ Ti ₂ O ₇ and Gd ₂ Zr ₂ O ₇
journal, January 2011

High ionic conductivity in the pyrochlore-type Gd2−yLayZr2O7 solid solution (0≤y≤1)
journal, November 2008

Probing disorder in isometric pyrochlore and related complex oxides
journal, February 2016

High-pressure Raman study of ${CeO}_{2}$ to 35 GPa and pressure-induced phase transformation from the fluorite structure
journal, March 1988

Synthesis, characterization, and biocompatibility of lanthanum titanate nanoparticles in albino mice in a sex-specific manner
journal, January 2020

Pressure-induced phase transition of La ₂ Zr ₂ O ₇ and La _0.5 Gd _1.5 Zr ₂ O ₇ pyrochlore
journal, January 2019

Pressure-induced order–disorder transition in Gd _1.5 Ce _0.5 Ti ₂ O ₇ pyrochlore
journal, September 2019

Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?
journal, December 2019

Strain engineered pyrochlore at high pressure
journal, May 2017

Pressure-induced order–disorder transition in Gd _1.5 Ce _0.5 Ti ₂ O ₇ pyrochlore
journal, September 2019