Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Predicting short-range order and correlated phenomena in disordered crystalline materials

Journal Article · · Science Advances

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
~OTHER
DOE Contract Number:
SC0012704
OSTI ID:
1690178
Report Number(s):
BNL-220499-2020-JACI
Journal Information:
Science Advances, Vol. 6, Issue 35; ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English

References (56)

Generalized Gradient Approximation Made Simple journal October 1996
Similar local order in disordered fluorite and aperiodic pyrochlore structures journal February 2018
Structure of Spinel journal December 1999
Neutron total scattering study of the δ and β phases of Bi2O3 journal January 2009
Near-edge X-ray Absorption Fine Structure Study of Disordering in Gd 2 (Ti 1 - y Zr y ) 2 O 7 Pyrochlores journal February 2005
Mixed Transition-Metal Oxides: Design, Synthesis, and Energy-Related Applications journal January 2014
The Principles Determining the Structure of Complex Ionic Crystals journal April 1929
Defects and diffusion in pyrochlore structured oxides journal October 1998
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
Complex ceramic structures. I. Weberites journal May 2009
Doping in III–V Semiconductors journal October 1994
Performance calculations of the X-ray powder diffraction beamline at NSLS-II journal January 2013
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions journal March 2013
Diffraction theory for diffuse scattering by correlated microdomains in materials with several atoms per unit cell journal October 1990
Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials [Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials] journal March 2002
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
First-principles calculation of defect-formation energies in the Y 2 ( Ti , Sn , Zr ) 2 O 7 pyrochlore journal August 2004
GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal March 2013
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
The Sizes of ions and the Structure of Ionic Crystals journal March 1927
Phase transformations in Ln 2 O 3 materials irradiated with swift heavy ions journal November 2015
Processing, Structure, Properties, and Applications of PZT Thin Films journal December 2007
Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores journal October 2015
Electronic properties of lanthanide oxides from the G W perspective journal September 2012
Radiation Tolerance of Complex Oxides journal August 2000
Pyrochlore to Fluorite Transition: The Y 2 (Ti 1– x Zr x ) 2 O 7 (0.0 ≤ x ≤ 1.0) System journal November 2012
Thermodynamics of solid electrolytes and related oxide ceramics based on the fluorite structure journal January 2010
Composition dependent order-disorder transition in Nd Zr1−O2−0.5 pyrochlores: A combined structural, calorimetric and ab initio modeling study journal February 2017
Piezoelectric Ceramics journal November 1958
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal January 2005
Probing disorder in isometric pyrochlore and related complex oxides journal February 2016
Performance of DFT+ U method for prediction of structural and thermodynamic parameters of monazite-type ceramics journal April 2014
Energetics of defects formation and oxygen migration in pyrochlore compounds from first principles calculations journal July 2018
Local structure of the vacancy disordered fluorite Yb3TaO7 from neutron total scattering journal January 2013
Disorder in Pyrochlore Oxides journal August 2000
Fast-Ion Conducting Y2(Zr Ti1-)2O7 Pyrochlores: Neutron Rietveld Analysis of Disorder Induced by Zr Substitution journal June 1995
Defect structures and migration mechanisms in oxide pyrochlores journal September 1985
Special points for Brillouin-zone integrations journal June 1976
Inversion in Mg 1– x Ni x Al 2 O 4 Spinel: New Insight into Local Structure journal July 2017
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
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
  • Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037
journal September 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Defect formation energies in A 2 B 2 O 7 pyrochlores journal October 2015
Vortex confinement by columnar defects in YBa 2 Cu 3 O 7 crystals: Enhanced pinning at high fields and temperatures journal July 1991
RMCProfile: reverse Monte Carlo for polycrystalline materials journal July 2007
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal July 2007
Influence of short-range and long-range order on the evolution of the morphotropic phase boundary in Pb ( Zr 1 − x Ti x ) O 3 journal November 2004
Thermodynamic and structural evolution of Dy2Ti2O7 pyrochlore after swift heavy ion irradiation journal February 2018
Oxide pyrochlores — A review journal January 1983
Advanced characterization technique for mechanochemically synthesized materials: neutron total scattering analysis journal March 2018
The crystallography of correlated disorder journal May 2015
The Limited Predictive Power of the Pauling Rules journal March 2020
Spin Ice State in Frustrated Magnetic Pyrochlore Materials journal November 2001
Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides journal June 2004
The missing boundary in the phase diagram of PbZr1−xTixO3 journal October 2014
Enhanced ionic conductivity in pyrochlore and fluorite mixed phase yttrium-doped lanthanum zirconate journal January 2015

Cited By (1)

Structural complexity of Y6BO12 fluorite-related ternary oxides journal March 2021