Journal ArticleDOI
Structural and crystal chemical properties of rare-earth titanate pyrochlores
J. Matt Farmer,Lynn A. Boatner,Bryan C. Chakoumakos,Mao-Hua Du,Michael J. Lance,Claudia J. Rawn,Claudia J. Rawn,Jeff C. Bryan +7 more
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TLDR
In this article, single-crystals of the rare earth pyrochlores were synthesized using a high-temperature flux technique and were subsequently characterized using singlecrystal X-ray diffraction.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2014-08-25. It has received 87 citations till now. The article focuses on the topics: Lattice constant & Titanate.read more
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Constructing La2B2O7 (B = Ti, Zr, Ce) Compounds with Three Typical Crystalline Phases for the Oxidative Coupling of Methane: The Effect of Phase Structures, Superoxide Anions, and Alkalinity on the Reactivity
TL;DR: In this paper, phase structure-reactivity relationship of A2B2O7 catalysts for the oxidative coupling of methane (OCM) was investigated at the B-site.
Journal ArticleDOI
Emergent order in the kagome Ising magnet Dy 3 Mg 2 Sb 3 O 14
Joseph A. M. Paddison,Harapan S. Ong,James Hamp,Paromita Mukherjee,Xiaojian Bai,Matthew G. Tucker,Nicholas P. Butch,Claudio Castelnovo,Martin Mourigal,Siân E. Dutton +9 more
TL;DR: Dy3Mg2Sb3O14 is established as a tuneable system to study interacting emergent charges arising from kagome Ising frustration and an interplay of inter-layer interactions, spin canting and chemical disorder stabilizes this state.
Journal ArticleDOI
Fluorite-pyrochlore phase transition in nanostructured Ln2Hf2O7 (Ln = La-Lu)
V. V. Popov,Alexey P. Menushenkov,Alexander Yaroslavtsev,Alexander Yaroslavtsev,Ya. V. Zubavichus,B. R. Gaynanov,A. A. Yastrebtsev,Denis Leshchev,Roman Chernikov +8 more
TL;DR: In this article, the authors studied the whole process of the crystal and local atomic structure realignment during the crystallization and the phase transition in the series of Ln 2 Hf 2 O 7 (Ln-=-La-Lu) samples synthesized by the coprecipitation method with the subsequent annealing of mixed hydroxides (precursors).
Journal ArticleDOI
Ni/Ln2Zr2O7 (Ln = La, Pr, Sm and Y) catalysts for methane steam reforming: the effects of A site replacement
Xianhua Zhang,Xiuzhong Fang,Xiaohui Feng,Xiao Li,Wenming Liu,Xianglan Xu,Ning Zhang,Zhixian Gao,Xiang Wang,Wufeng Zhou +9 more
TL;DR: A series of Ln2Zr2O7 supports (Ln = La, Pr, Sm and Y) with different “A” sites were prepared by a glycine-nitrate combustion method and used to support Ni to prepare catalysts for methane steam reforming for hydrogen production as discussed by the authors.
Journal ArticleDOI
Potential of pyrochlore structure materials in solid oxide fuel cell applications
TL;DR: In this article, the ionic/electronic conductivity of various pyrochlore structure materials (titanates, zirconates, hafnates, stannates, niobates, ruthenates, and tantalite-based) as electrolyte and electrode materials for solid oxide fuel cells (SOFCs) are reported.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
TL;DR: The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations as mentioned in this paper.
Journal ArticleDOI
Oxide pyrochlores — A review
BookDOI
Scientific basis for nuclear waste management
TL;DR: The Symposium on the Scientific Basis for Nuclear Waste Manage- ment was held in the fall of 1979 in Boston, Massachusetts and was one of a number of symposia included in the Annual Meeting of the Materials Research Society as mentioned in this paper.