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Atomic Arrangement (atomic + arrangement)
Selected AbstractsNovel Intermetallic Compound UFe5Si3: A New Room-Temperature Magnet with an Original Atomic Arrangement.CHEMINFORM, Issue 38 2007David Berthebaud Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. [source] Carbon allotropes: beyond graphite and diamondJOURNAL OF CHEMICAL TECHNOLOGY & BIOTECHNOLOGY, Issue 6 2007Eduardo HL Falcao Abstract Carbon offers unmatched versatility among the elements of the periodic table. Depending on its hybridization state and atomic arrangement, carbon forms the layered semiconductor graphite, the insulator diamond, with its unmatched hardness, the high surface area amorphous carbons, and the nano-sized fullerenes and nanotubes, among others. This paper broadly reviews carbon allotropes, with emphasis on some recent results and applications, particularly in the field of high surface area amorphous carbons. Copyright © 2007 Society of Chemical Industry [source] Determination of the local structure of the first and second shells in ordered and disordered Ni,Mn alloysJOURNAL OF SYNCHROTRON RADIATION, Issue 2 2001A. V. Ryazhkin The coordination numbers and the interatomic distances for 50, 75 and 80 at.% Ni-Mn alloys in ordered and disordered states are presented. A new method for determining the first and second nearest neighbor coordination numbers in a binary alloy is applied. It is shown that magnetic properties of these alloys depend on short range order in atomic arrangement. [source] First-Principles Calculations of Anion Vacancies in Oxides and NitridesJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 1 2002Isao Tanaka The formation energy, structural relaxation, and defect-induced states of neutral anion vacancies of five oxides (i.e., MgO, Al2O3, ZnO, In2O3, and SnO2) and four nitrides (i.e., AlN, Si3N4, Ge3N4, and InN) are systematically discussed, based on first-principles plane-wave pseudopotential calculations. Two types of polymorphs for each compound are compared. The number of atoms included in the supercells ranged from 54 to 96. When a localized vacancy-induced state appears within the band gap, as in a typical ionic crystal, the formation energy can be well scaled by the band gap of the perfect crystal. On the other hand, when an empty and localized vacancy-induced state is located above the highest occupied band or no localized state is formed, the formation energy has a tendency to be smaller. In compounds such as ZnO and SnO2, the formation energy is dependent largely on the crystal structure. This result can be explained by the transition of the vacancy-induced state from occupied to unoccupied, which is caused by the change in atomic arrangement, as represented by the cation coordination number. [source] Structure of cubic polytype indium nitride layers on top of modified sapphire substratesPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 2 2008F. M. Morales Abstract The occurrence of cubic indium nitride thin layers grown by molecular beam epitaxy on top of c-plane sapphire substrates modified by an intermediate layer of cubic indium oxide is reported. An orientation relationship between the (0001) plane of Al2O3 and both (001) surfaces of body-centered cubic In2O3 and zinc-blende InN is demonstrated by means of electron and X-ray diffraction and by transmission electron microscopy. We propose that the demonstrated approach is able to stabilize the non equilibrium phase of InN (i. e., the cubic polytype) due to a low lattice mismatch together with a four fold surface atomic arrangement of the indium oxide-indium nitride interface. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Nomenclature of magnetic, incommensurate, composition-changed morphotropic, polytype, transient-structural and quasicrystalline phases undergoing phase transitions.ACTA CRYSTALLOGRAPHICA SECTION A, Issue 5 2001A general nomenclature applicable to the phases that form in any sequence of transitions in the solid state has been recommended by an IUCr Working Group [Acta Cryst. (1998). A54, 1028,1033]. The six-field notation of the first Report, hereafter I, was applied to the case of structural phase transitions, i.e. to transformations resulting from temperature and/or pressure changes between two crystalline (strictly periodic) phases involving modifications to the atomic arrangement. Extensive examples that illustrate the recommendations were provided. This second Report considers, within the framework of a similar six-field notation, the more complex nomenclature of transitions involving magnetic phases, incommensurate phases and transitions that occur as a function of composition change. Extension of the nomenclature to the case of phases with less clearly established relevance to standard schemes of transition in equilibrium systems, namely polytype phases, radiation-induced and other transient phases, quasicrystalline phases and their transitions is recommended more tentatively. A uniform notation for the translational periodicity, propagation vector or wavevector for magnetic and/or incommensurate substances is specified. The notation adopted for incommensurate phases, relying partly on the existence of an average structure, is also consistent with that for commensurate phases in a sequence. The sixth field of the nomenclature is used to emphasize the special features of polytypes and transient phases. As in I, illustrative examples are provided for each category of phase sequence. [source] Inorganic structures in space group P31m; coordinate analysis and systematic prediction of new ferroelectricsACTA CRYSTALLOGRAPHICA SECTION B, Issue 2 2010S. C. Abrahams The 62 entries listed in ICSD release 2009/1 under polar space group P31m correspond to 31 families of inorganic crystal structures, some with only one member. Coordinate analysis reveals, over a wide confidence range, 11 of these families as ferroelectric candidates. One includes the well known improper ferroelectric GASH (guanidinium aluminum sulfate hexahydrate), [(C(NH2)3)Al(SO4)2(H2O)6], another the previously predicted ferroelectric CsNO3 phase II. Those remaining include K3Nb3B2O12, the minerals schairerite, galeite and lizardite 1T, LaNi5D6 and ,-CaNi5D6.1, Ca(OCl)2Ca(OH)2, [N(CH3)4]2Mo3S13, Li17Ag3Sn6 and Cs3As5O9. Candidate selection is based upon detecting an approach by the reported atomic arrangement to the symmetry of a corresponding nonpolar supergroup. A further 13 families are typified by their reduced predictive properties, with four others likely to remain polar at higher temperatures and the remaining three noted as having a unit cell larger than reported or a misassigned space group. The primary sources of uncertainty in structurally based predictions of ferroelectricity are the reliability of the underlying structural determination and the upper limit assigned to the cationic displacement magnitudes required to achieve supergroup symmetry. [source] Structure,property correlation over five phases and four transitions in Pb5Al3F19ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2003S. C. Abrahams The calorimetric and dielectric properties of Pb5Al3F19 in the five phases stable under ambient pressure are correlated with structure for fuller characterization of each phase. The first-order transition between ferroelectric phase V and antiferroelectric phase IV at TV,IV = 260,(5),K exhibits a thermal hysteresis of 135,(5),K on heating, with a maximum atomic displacement ,(xyz)max = 1.21,(6),Å; the transition from phase IV to ferroelastic phase III at 315,(5),K is also first order but with a thermal hysteresis of 10,(5),K and ,(xyz)max = 0.92,(7) ,Å; that from phase III to paraelastic phase II at 360,(5),K is second order without hysteresis and has ,(xyz)max = 0.69,(4),Å; and the transition from phase II to paraelectric phase I at 670,(5),K is second or higher order, with ,(xyz)max = 0.7,(4),Å. The measured entropy change ,S at TV,IV agrees well with ,S as derived from the increased configurational energy by Stirling's approximation. For all other phase transitions, 0.5 ,,S > 0,J,mol,1,K,1 is consistent with an entropy change caused primarily by the changes in the vibrational energy. The structure of phase III is determined both by group theoretical/normal mode analysis and by consideration of the structures of phases II, IV and V reported previously; refinement is by simultaneous Rietveld analysis of the X-ray and neutron diffraction powder profiles. The structure of prototypic phase I is predicted on the basis of the atomic arrangement in phases II, III, IV and V. The introduction of 3d electrons into the Pb5Al3F19 lattice disturbs the structural equilibrium, the addition of 0.04% Cr3+ causing significant changes in atomic positions and increasing TIV,III by ,15,K. Substitution of Al3+ by 20% or more Cr3+ eliminates the potential minima that otherwise stabilize phases IV, III and II. [source] Ba2Gd2(Si4O13): a silicate with finite Si4O13 chainsACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2010Maria Wierzbicka-Wieczorek The title compound, dibarium digadolinium(III) tetrasilicate, crystallized from a molybdate-based flux. It represents a new structure type and contains finite zigzag-shaped C2 -symmetric Si4O13 chains and Gd2O12 dimers built of edge-sharing GdO7 polyhedra. The [9+1]-coordinated Ba atoms are located in voids in the atomic arrangement. All atoms are in general positions except for one O atom, which lies on a twofold axis. The structure is compared with those of the few other known tetrasilicates. [source] Field emission from surface-modified heavily phosphorus-doped homoepitaxial (111) diamondPHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 9 2007Takatoshi Yamada Abstract Field emission from heavily phosphorus-doped homoepitaxial (111) diamonds after surface modifications are discussed. To develop a model for emission, we applied X-ray photoelectron spectroscopy (XPS) to characterize surface properties of H-plasma treated, oxidized and carbon-reconstructed surfaces. In addition, reflection high energy electron diffraction (RHEED) is used to evaluate atomic arrangements. Atomic force microscopy (AFM) is used to investigate surface morphologies. From AFM, no major difference is observed between H-terminated, oxidized and carbon reconstructed surfaces. Field emission proper- ties of carbon reconstructed surfaces show a lower threshold than hydrogen-terminated or oxidized surfaces. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] | |||||||||||||