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

Title: First-principles computational study of defect clustering in solid solutions of ThO 2 with trivalent oxides

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001089
OSTI ID:
1382066
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 82, Issue 17; Related Information: MSA partners with University of Notre Dame (lead); University of California, Davis; Florida State University; George Washington University; University of Michigan; University of Minnesota; Oak Ridge National Laboratory; Oregon state University; Rensselaer Polytechnic Institute; Savannah River National Laboratory; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (31)

Generalized Gradient Approximation Made Simple journal October 1996
Projector augmented-wave method journal December 1994
Materials for fuel-cell technologies journal November 2001
Computational Modeling Study of Bulk and Surface of Yttria-Stabilized Cubic Zirconia journal August 2009
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
Electrode materials and reaction mechanisms in solid oxide fuel cells: a brief review: II. Electrochemical behavior vs. materials science aspects journal July 2008
A review of anode materials development in solid oxide fuel cells journal July 2004
Perspectives of the thorium fuel cycle journal March 1998
Special points for Brillouin-zone integrations journal June 1976
Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study journal January 1998
Theoretical study of the stabilization of cubic-phase ZrO 2 by impurities journal May 1994
Ab initio molecular dynamics for open-shell transition metals journal November 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Defect cluster formation in M2O3-doped cubic ZrO2 journal February 2000
The alloy theoretic automated toolkit: A user guide journal December 2002
A correlation between the ionic conductivities and the formation enthalpies of trivalent-doped ceria at relatively low temperatures journal January 2009
Enthalpy of formation of cubic yttria-stabilized zirconia journal April 2003
Ab initio study of structural and electronic properties of yttria-stabilized cubic zirconia journal January 1999
Defect cluster formation in M2O3-doped CeO2 journal January 1999
Research on the electrochemistry of oxygen ion conductors in the former Soviet Union journal May 2000
Defect structure of yttria-stabilized zirconia and its influence on the ionic conductivity at elevated temperatures journal June 1999
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit journal June 2009
Cadmium and indium defects in ceria and their interaction with oxygen vacancies and small polarons journal November 1995
Mechanical and electronic properties of CeO 2 , ThO 2 , and ( Ce , Th ) O 2 alloys journal July 2009
Ceramic Fuel Cells journal March 1993
Thoria and inert matrix fuels for a sustainable nuclear power journal November 2008
Improved tetrahedron method for Brillouin-zone integrations journal June 1994
Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3 journal April 2008
Thermochemical study of trivalent-doped ceria systems: CeO 2 –MO 1.5 (M = La, Gd, and Y) journal December 2006
Defect ordering in aliovalently doped cubic zirconia from first principles journal June 2001

Similar Records

First-principles Computational Study of Defect Clustering in Solid Solutions of ThO2 with Trivalent Oxides
Journal Article · Tue Nov 16 00:00:00 EST 2010 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1382066

Dynamical coupling in Pb(Zr,Ti) O 3 solid solutions from first principles
Journal Article · Thu Jan 13 00:00:00 EST 2011 · Physical Review B · OSTI ID:1382066

First-principles investigation of Ca 3 (Ti, Zr, Hf, Sn) 2 Fe 2 SiO 12 garnet structure for incorporation of actinides
Journal Article · Fri Apr 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1382066