Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn[subscript 1/3]Nb[subscript 2/3]O[subscript 3])

Whitfield, Ross E.; Goossensa, Darren J.; Welberry, T. Richard

doi:10.1107/S2052252515018722

Title: Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn[subscript 1/3]Nb[subscript 2/3]O[subscript 3])

Journal Article · Thu Mar 24 00:00:00 EDT 2016 · IUCrJ

DOI:https://doi.org/10.1107/S2052252515018722· OSTI ID:1237751

Whitfield, Ross E.; Goossensa, Darren J.; Welberry, T. Richard ^[1]

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: FOREIGN

OSTI ID:: 1237751

Journal Information:: IUCrJ, Vol. 3, Issue 1; ISSN 2052-2525

Country of Publication:: United States

Language:: ENGLISH

References (54)

Diffuse Streak Diffraction Patterns from Single Crystals I. General Discussion and Aspects of Electron Diffraction Diffuse Streak Patterns Honjo, Goro; Kodera, Shiro; Kitamura, Norihisa Journal of the Physical Society of Japan, Vol. 19, Issue 3 https://doi.org/10.1143/jpsj.19.351	journal	March 1964
Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials with pair distribution functions Billinge, Simon J. L.; Kanatzidis, M. G. Chemical Communications, Issue 7 https://doi.org/10.1039/b309577k	journal	January 2004
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Recent progress in relaxor ferroelectrics with perovskite structure Bokov, A. A.; Ye, Z. -G. Journal of Materials Science, Vol. 41, Issue 1 https://doi.org/10.1007/s10853-005-5915-7	journal	January 2006
Do we need the Ether of Polar Nanoregions? Hlinka, J. Journal of Advanced Dielectrics, Vol. 02, Issue 02 https://doi.org/10.1142/s2010135x12410068	journal	April 2012
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/s0108768190011041	journal	April 1991
DISCUS : a program for diffuse scattering and defect-structure simulation Proffen, Th.; Neder, R. B. Journal of Applied Crystallography, Vol. 30, Issue 2 https://doi.org/10.1107/s002188989600934x	journal	April 1997
Interpretation of the diffuse scattering in Pb-based relaxor ferroelectrics in terms of three-dimensional nanodomains of the ⟨110⟩-directed relative interdomain atomic shifts Paściak, Marek; Wołcyrz, Marek; Pietraszko, Adam Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/physrevb.76.014117	journal	July 2007
PDFFIT , a program for full profile structural refinement of the atomic pair distribution function Proffen, Th.; Billinge, S. J. L. Journal of Applied Crystallography, Vol. 32, Issue 3 https://doi.org/10.1107/s0021889899003532	journal	June 1999
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/s0021889804011744	journal	July 2004
Rhombohedral to cubic phase transition in the relaxor ferroelectric PZN Forrester, J. S.; Kisi, E. H.; Knight, K. S. Journal of Physics: Condensed Matter, Vol. 18, Issue 19 https://doi.org/10.1088/0953-8984/18/19/l02	journal	April 2006
Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn _1/3 Nb _2/3 O ₃ (PZN) Welberry, T. R.; Gutmann, M. J.; Woo, Hyungje Journal of Applied Crystallography, Vol. 38, Issue 4 https://doi.org/10.1107/s0021889805015918	journal	July 2005
DISCUS , a program for diffuse scattering and defect structure simulations – update Proffen, Th.; Neder, R. B. Journal of Applied Crystallography, Vol. 32, Issue 4 https://doi.org/10.1107/s0021889899004860	journal	August 1999
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data Peterson, P. F.; Gutmann, M.; Proffen, Th. Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/s0021889800007123	journal	August 2000
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
PbZn _1/3 Nb _2/3 O ₃ at 4.2 and 295 K Kisi, Erich H.; Forrester, Jennifer S.; Knight, Kevin S. Acta Crystallographica Section C Crystal Structure Communications, Vol. 62, Issue 6 https://doi.org/10.1107/s0108270106011991	journal	May 2006
Local Ordering in Lead-Based Relaxor Ferroelectrics Goossens, Darren J. Accounts of Chemical Research, Vol. 46, Issue 11 https://doi.org/10.1021/ar400073w	journal	June 2013
Prediction of the crystal structures of perovskites using the software program SPuDS Lufaso, Michael W.; Woodward, Patrick M. Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6 https://doi.org/10.1107/s0108768101015282	journal	November 2001
Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn _1/3 Nb _2/3 O ₃ ) Whitfield, R. E.; Welberry, T. R.; Paściak, M. Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 6 https://doi.org/10.1107/s2053273314016143	journal	October 2014
Chemical origin of nanoscale polar domains in ${PbZn}_{1 ∕ 3} {Nb}_{2 ∕ 3} O_{3}$ Welberry, T. R.; Goossens, D. J.; Gutmann, M. J. Physical Review B, Vol. 74, Issue 22 https://doi.org/10.1103/physrevb.74.224108	journal	December 2006
Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg $_{1 / 3}$ Nb $_{2 / 3}$ O $_{3}$ Paściak, M.; Welberry, T. R.; Kulda, J. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/physrevb.85.224109	journal	June 2012
On model-free reconstruction of lattice dynamics from thermal diffuse scattering Bosak, Alexei; Chernyshov, Dmitry Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 5 https://doi.org/10.1107/s0108767308020060	journal	August 2008
Diffuse scattering and local structure modeling in ferroelectrics Pasciak, Marek; Welberry, T. Richard Zeitschrift für Kristallographie, Vol. 226, Issue 2 https://doi.org/10.1524/zkri.2011.1300	journal	February 2011
Disorder of Pb Atom in Cubic Structure of Pb(Zn _1/3 Nb _2/3 )O ₃ –PbTiO ₃ System Terado, Yoshihiro; Kim, Su Jae; Moriyoshi, Chikako Japanese Journal of Applied Physics, Vol. 45, Issue 9B https://doi.org/10.1143/jjap.45.7552	journal	September 2006
Short-range order phenomena in lead-based perovskites Randall, Clive; Barber, David; Whatmore, Roger Ferroelectrics, Vol. 76, Issue 1 https://doi.org/10.1080/00150198708016947	journal	December 1987
Building a high resolution total scattering powder diffractometer - upgrade of NPD at MLNSC Proffen, T.; Egami, T.; Billinge, S. J. L. Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0 https://doi.org/10.1007/s003390201929	journal	December 2002
Structural Heterogeneity and Diffuse Scattering in Morphotropic Lead Zirconate-Titanate Single Crystals Burkovsky, R. G.; Bronwald, Yu. A.; Filimonov, A. V. Physical Review Letters, Vol. 109, Issue 9 https://doi.org/10.1103/physrevlett.109.097603	journal	August 2012
Atomic ordering in the doped rare earth cobaltates Ln0.33Sr0.67CoO3−δ (Ln=Y3+, Ho3+ and Dy3+) Withers, R. L.; James, M.; Goossens, D. J. Journal of Solid State Chemistry, Vol. 174, Issue 1 https://doi.org/10.1016/s0022-4596(03)00227-5	journal	August 2003
Measuring Single-Crystal Diffuse Neutron Scattering on the Wombat High-Intensity Powder Diffractometer Whitfield, R. E.; Goossens, D. J.; Studer, A. J. Metallurgical and Materials Transactions A, Vol. 43, Issue 5 https://doi.org/10.1007/s11661-011-0740-x	journal	June 2011
A new model of correlated disorder in relaxor ferroelectrics Chernyshov, D.; Bosak, A.; Vakhrushev, S. Acta Crystallographica Section A Foundations of Crystallography, Vol. 67, Issue a1 https://doi.org/10.1107/s0108767311098096	journal	August 2011
On model-free reconstruction of lattice dynamics from thermal diffuse scattering Bosak, Alexei; Chernyshov, Dmitry Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 5 https://doi.org/10.1107/S0108767308020060	journal	August 2008
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Structural Heterogeneity and Diffuse Scattering in Morphotropic Lead Zirconate-Titanate Single Crystals Burkovsky, R. G.; Bronwald, Yu. A.; Filimonov, A. V. Physical Review Letters, Vol. 109, Issue 9 https://doi.org/10.1103/PhysRevLett.109.097603	journal	August 2012
A new model of correlated disorder in relaxor ferroelectrics Chernyshov, D.; Bosak, A.; Vakhrushev, S. Acta Crystallographica Section A Foundations of Crystallography, Vol. 67, Issue a1 https://doi.org/10.1107/S0108767311098096	journal	August 2011
Rhombohedral to cubic phase transition in the relaxor ferroelectric PZN Forrester, J. S.; Kisi, E. H.; Knight, K. S. Journal of Physics: Condensed Matter, Vol. 18, Issue 19 https://doi.org/10.1088/0953-8984/18/19/L02	journal	April 2006
Do we need the Ether of Polar Nanoregions? Hlinka, J. Journal of Advanced Dielectrics, Vol. 02, Issue 02 https://doi.org/10.1142/S2010135X12410068	journal	April 2012
Diffuse Streak Diffraction Patterns from Single Crystals I. General Discussion and Aspects of Electron Diffraction Diffuse Streak Patterns Honjo, Goro; Kodera, Shiro; Kitamura, Norihisa Journal of the Physical Society of Japan, Vol. 19, Issue 3 https://doi.org/10.1143/JPSJ.19.351	journal	March 1964
PbZn _1/3 Nb _2/3 O ₃ at 4.2 and 295 K Kisi, Erich H.; Forrester, Jennifer S.; Knight, Kevin S. Acta Crystallographica Section C Crystal Structure Communications, Vol. 62, Issue 6 https://doi.org/10.1107/S0108270106011991	journal	May 2006
Prediction of the crystal structures of perovskites using the software program SPuDS Lufaso, Michael W.; Woodward, Patrick M. Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6 https://doi.org/10.1107/S0108768101015282	journal	November 2001
Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg $_{1 / 3}$ Nb $_{2 / 3}$ O $_{3}$ Paściak, M.; Welberry, T. R.; Kulda, J. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224109	journal	June 2012
Interpretation of the diffuse scattering in Pb-based relaxor ferroelectrics in terms of three-dimensional nanodomains of the ⟨110⟩-directed relative interdomain atomic shifts Paściak, Marek; Wołcyrz, Marek; Pietraszko, Adam Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevB.76.014117	journal	July 2007
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data Peterson, P. F.; Gutmann, M.; Proffen, Th. Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/S0021889800007123	journal	August 2000
PDFFIT , a program for full profile structural refinement of the atomic pair distribution function Proffen, Th.; Billinge, S. J. L. Journal of Applied Crystallography, Vol. 32, Issue 3 https://doi.org/10.1107/S0021889899003532	journal	June 1999
DISCUS : a program for diffuse scattering and defect-structure simulation Proffen, Th.; Neder, R. B. Journal of Applied Crystallography, Vol. 30, Issue 2 https://doi.org/10.1107/S002188989600934X	journal	April 1997
DISCUS , a program for diffuse scattering and defect structure simulations – update Proffen, Th.; Neder, R. B. Journal of Applied Crystallography, Vol. 32, Issue 4 https://doi.org/10.1107/S0021889899004860	journal	August 1999
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
Disorder of Pb Atom in Cubic Structure of Pb(Zn _1/3 Nb _2/3 )O ₃ –PbTiO ₃ System Terado, Yoshihiro; Kim, Su Jae; Moriyoshi, Chikako Japanese Journal of Applied Physics, Vol. 45, Issue 9B https://doi.org/10.1143/JJAP.45.7552	journal	September 2006
Chemical origin of nanoscale polar domains in ${PbZn}_{1 ∕ 3} {Nb}_{2 ∕ 3} O_{3}$ Welberry, T. R.; Goossens, D. J.; Gutmann, M. J. Physical Review B, Vol. 74, Issue 22 https://doi.org/10.1103/PhysRevB.74.224108	journal	December 2006
Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn _1/3 Nb _2/3 O ₃ (PZN) Welberry, T. R.; Gutmann, M. J.; Woo, Hyungje Journal of Applied Crystallography, Vol. 38, Issue 4 https://doi.org/10.1107/S0021889805015918	journal	July 2005
Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn _1/3 Nb _2/3 O ₃ ) Whitfield, R. E.; Welberry, T. R.; Paściak, M. Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 6 https://doi.org/10.1107/S2053273314016143	journal	October 2014
Atomic ordering in the doped rare earth cobaltates Ln0.33Sr0.67CoO3−δ (Ln=Y3+, Ho3+ and Dy3+) Withers, R. L.; James, M.; Goossens, D. J. Journal of Solid State Chemistry, Vol. 174, Issue 1 https://doi.org/10.1016/S0022-4596(03)00227-5	journal	August 2003
Beyond Crystallography: The Study of Disorder, Nanocrystallinity and Crystallographically Challenged Materials with Pair Distribution Functions Billinge, Simon J. L.; Kanatzidis, M. G. ChemInform, Vol. 35, Issue 25 https://doi.org/10.1002/chin.200425250	journal	June 2004
A new model of correlated disorder in relaxor ferroelectrics Bosak, A.; Chernyshov, D.; Vakhrushev, S. arXiv https://doi.org/10.48550/arxiv.1101.0490	preprint	January 2011
Structural heterogeneity and diffuse scattering in morphotropic lead zirconate-titanate single crystals Burkovsky, R. G.; Bronwald, Yu. A.; Filimonov, A. V. arXiv https://doi.org/10.48550/arxiv.1204.5878	text	January 2012

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Local structures and temperature-driven polarization rotation in Zr-rich PbZr _1- _x Ti _x O ₃ Wang, Zhen; Zhang, Nan; Yokota, Hiroko Applied Physics Letters, Vol. 113, Issue 1 https://doi.org/10.1063/1.5024422	journal	July 2018
The structure of denisovite, a fibrous nanocrystalline polytypic disordered `very complex' silicate, studied by a synergistic multi-disciplinary approach employing methods of electron crystallography and X-ray powder diffraction Rozhdestvenskaya, Ira V.; Mugnaioli, Enrico; Schowalter, Marco IUCrJ, Vol. 4, Issue 3 https://doi.org/10.1107/s2052252517002585	journal	March 2017

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