bluuebunny/crossref_metadata_2025 huggingface dataset:
Determination of Crystal Structure of Cd3(BO3)2 by Powder X-Ray Diffraction
Authors: Laureiro Y. , Veiga M.L. , López M.L. , García-Martín S. , Jerez A. , Pico C.
Published: January 2013

Cd3(BO3)2 was prepared by a solid state reaction between B(OH)3 and Cd(OH)2 at low temperatures ranging between 523° and 623° and at a pressure of 10−4 – 10−5 Hg mm. The crystal structure has been refined by Rietveld analysis of X-ray powder diffraction data. The compound crystallizes in the orthorhombic system, space group Pnnm, Z = 2, with cell parameters of a = 5.967(5) Å, b = 4.78 (0) Å and c = 9.009(5) Å.
X-Ray Powder Diffraction Data for BaCu(C2O4)2·6H2O
Authors: Wong-Ng Winnie , Rhine Wendell E. , Hallock Robert B.
Published: January 2013

An indexed powder diffraction pattern and related crystallographic data are reported for a new phase, BaCu(C2O4)2·6H2O, which was a major product in the coprecipitation of barium and copper oxalates.
Expanded Use of the Rietveld Method in Studies of Phase Abundance in Multiphase Mixtures
Authors: Hill R.J.
Published: January 2013

Simple relationships exist between the individual phase scale factors derived from Rietveld analysis of multiphase mixtures and (i) the ‘reference intensity ratio’ used in traditional methods of discrete-peak phase analysis, (ii) the phase abundance itself and (iii) the relative pattern intensities in simulated powder patterns. These relationships are shown to follow naturally from the fundamental integrated-intensity phase-analysis equations provided in standard texts. In the event that preferred orientation, crystallinity, extinction and/or microabsorption cannot be adequately incorporated into the Rietveld models for individual phases, it is demonstrated that the Rietveldab initio‘pattern intensity constants’ can be scaled/calibrated experimentally, as in other whole-pattern methods of analysis, while retaining all the advantages of the Rietveld method.
Powder Diffraction Data of Four Complex Cesium Thiocyanates: Cs3A[B2(SCN)7], with A = Sr, Ba and B = Ag, Cu
Authors: Garsche Markus , Tillmanns Ekkehart , Bauer Thomas , Fischer Reinhard X. , Bohaty Ladislav
Published: January 2013

Single crystals of Cs3A[B2(SCN)7] with A = Sr, Ba and B = Ag, Cu have been synthesized from aqueous solutions by the evaporation method. The complex thiocyanates are isostructural and crystallize in the tetragonal system with space group.

Complete crystal data and optical data for the four compounds are reported. An X-ray powder diffraction pattern for Cs3Sr[Cu2(SCN)7] is given.
Geiger Counter Spectrometer for Industrial Research
Authors: Friedman H.
Published: January 2013

X-ray diffraction has many applications in the chemical and metallurgical industries, but its techniques have been confined until recently to the laboratory and to highly trained personnel. Conventional procedure entails photographic exposure, processing, and density comparisons of the finished film strips.

The Geiger counter spectrometer described below measures x-ray intensities and diffraction angles directly, without intermediate photographic steps. It is simple enough for unskilled operators performing routine industrial processes yet also meets the precise requirements of laboratory research. The instrument was developed at the Naval Research Laboratory, where it has been in regular use for the past two years.
The Linear Coefficient of Thermal Expansion of Silicon at Room Temperature
Authors: Fengchao Liu , Bin Zheng
Published: January 2013

The linear coefficient of thermal expansion for three silicon single-crystal samples, taken from the head, middle, and tail of the same boule, and their powder samples have been measured at room temperature by using an X-ray powder diffractometer. All samples yield the same expansion valueα=2.45 (± 0.04) × 10−6°C at 25 °C. The results of this experiment show that the linear coefficient of thermal expansion of silicon at room temperature is not dependent on its single-crystal state or its powder state.
Powder Diffraction – A Journal Citation Study
Authors: Fiala Jaroslav , Bodák Vlastimil , Dubovinský Miroslav
Published: January 2013

Citation analysis of the articles that appeared in the first five volumes of the journal Powder Diffraction showed that it is clearly a journal of crystallography with strong ties to materials science, mineralogy and analytical chemistry. This specific orientation makes Powder Diffraction invaluable in the existing network of scientific journals.
X-Ray Powder Diffraction Study of 2,2′,2″ triamino-triethylamine-Ni(II)-di-thiocyanate by Transmission PSD Diffractometer and Rietveld Techniques
Authors: Lundtoft Britta , Rasmussen Svend Erik
Published: January 2013

X-Ray powder diffraction data for the compound 2,2′,2″-triamino-triethylamine-Ni(II)-di-thiocyanate were obtained by transmission diffractometric methods at 20°C - 22°C. Two data sets were collected with CuKα1 radiation (λ = 1.54056 Å) one with Si as an internal standard (a = 5.430825 Å) and one without.

The deep blue crystals are orthorhombic of space group P212121. Peak positions were corrected by aid of the Si peaks in the first data set. Refinements of lattice constants from indexed reflections yielded the following values: a = 10.8524(18) Å; b = 14.7249(16) Å; c = 8.6511(11) Å; Dx = 1.542 Mg/m3. The second data set was used for a Rietveld refinement. The lattice constants obtained by this method are: a = 10.8451(5) Å; b = 14.7148 Å; c = 8.6447(4) Å.
The Crystal Structures and Powder Diffraction Patterns of the Uranium Tellurides: A Critical Review
Authors: Snyder Robert L. , Nichols Monte C. , Boehme Dale R.
Published: January 2013

A critical review of all the reported structures and powder diffraction patterns in the uranium telluride system has been undertaken. Our recommendations are:

1. Structures that are correct:

• Cubic – UTe: no experimental pattern exists. Retain calculated 15–865.

• Cubic – U3Te4: retain poor quality 12-610 but adopt the pattern calculated here.

• Cubic U2Te3: no experimental pattern exists. Adopt pattern calculated here.

• Orthorhombic UTe2: Adopt the new pattern of Boehme et al.

• Monoclinic αUTe3: Adopt the new pattern of Boehme et al.

• Orthorhombic βUTe3: Adopt the pattern calculated here.

• Orthorhombic UTe5: Adopt the new pattern of Boeheme et al.

2. Structures in need of refinement:

• Orthorhombic U2Te3: Adopt pattern calculated here over 34-807.

• Hexagonal U7Te12: Adopt pattern calculated here but retain 24-1368.

• Orthorhombic UTe1.78: Adopt pattern calculated here and retain our modified 21-1404 reported for U4Te7.

• Orthorhombic UTe2.5: Adopt pattern calculated here.

• Orthorhombic UTe3.4: Accept recent pattern of Boehme et al.

3. Phases for which no structures or reliable patterns exist:

• Orthorhombic U3Te4: no published pattern.

• Tetragonal U3Te5: three patterns 21-1407, 34-766 and 34-896 exist but all are of very poor quality.

4. Phases which probably do not exist:

• Tetragonal UTe1.77

• Tetragonal UTe2

• Cubic UTe2

• U3Te7 (21-1402)

• U3Te8 (21-1406)
A method of quantitative phase analysis using reference samples with absent phases
Authors: Yao G. D. , Kuo C. L.
Published: January 2013

X-ray diffraction quantitative phase analysis is a technique widely used in materials science and engineering research. The method proposed by Zevin [L. S. Zevin, J. Appl. Cryst. 10, 147 (1977)] has proven very useful in practice because standards or pure crystalline phases are not needed, but, Zevin only described the case ofnsamples, each of which contain different concentrations of the samenphases. An extension of this method, in which the reference samples could contain less phases than the analyzed sample is proposed in this paper. The absence of phases in reference samples is not arbitrary but depends on certain conditions. The conditions required to solve the equations are discussed in detail using the concepts of the set theory, and the results of confirmation experiments agree well with the theory.
Rietveld refinement of the crystal structure of α-CoSO4
Authors: Burns Peter C. , Hawthorne Frank C.
Published: January 2013

The crystal structure of α-CoSO4 has been refined by the Rietveld method from X-ray powder diffraction data. The structure is orthorhombic, space group Pnma, a = 8.6127(4), b = 6.7058(3), c = 4.7399(2) Å, V = 273.75(3) Å3. Final RB = 2.41%, RP = 5.24%, RWP=6.66%, RWP (expected) =5.74% (WP =weighted profile). The structure consists of edge-sharing octahedral chains parallel to [010] interconnected by SO4 tetrahedra.
X-ray diffraction powder data for Schlippe's salt Na3SbS4·9H2O
Authors: Jinghuan Zhu , Raftery N. A. , Field D. W.
Published: January 2013

Schlippe's salt (sodium thioantimonate nonahydrate—Na3SbS4·9H2O) has been investigated by means of X-ray powder diffraction at room temperature. The indexed X-ray powder diffraction data are presented.
X-ray powder diffraction patterns of two Y-type hexagonal ferrites
Authors: Shin H. S. , Kwon S.-J.
Published: January 2013

Improvements of standard X-ray powder diffractograms of two Y-type hexagonal ferrites (Ba2Co2Fe12O22, Ba2Zn2Fe12O22) are reported.
Crystal growth and crystallographic data of five TIBIIXO4 compounds
Authors: Wallez G. , Xuriguera A. M. , Elfakir A. , Quarton M.
Published: January 2013

Five structurally related compounds, TlMgAsO4, TlMgPO4, TlZnAsO4, TlZnPO4, TlZnVO4, have been synthesized by solid-state reaction. Single crystals have been grown by various methods. Space group and unit-cell parameters were determined. Powder diffraction data for each phase are reported.
Refinement of the structure of ScPO4 by powder diffraction by three Rietveld programs
Authors: Rasmussen Svend Erik , Jørgensen Jens-Erik , Lundtoft Britta
Published: January 2013

Crystal data and results of structure refinements for ScPO4 are reported. The material is tetragonal, I41/amd, with a = 6.5787(2) Å, c = 5.7963(2) Å, Vd = 250.86(2) Å3, Z = 4, Dx = 3.704 Mg/m3. Intensity data were obtained from a Stoe transmission type diffractometer equipped with a position sensitive detector. CuKα1 radiation, λ = 1.5405981 Å was employed. Silicon, SRM 640b (a = 5.43094 Å) was used as an internal standard. The structure was refined by the Rietveld method by aid of three different programs.
RICICLE: A FORTRAN program to refine unit cell parameters of incommensurate structures
Authors: Smith R. I.
Published: January 2013

A FORTRAN 77 program to perform full matrix least-squares refinement of unit cell parameters from powder diffraction patterns showing incommensurate supercell reflections is described. The code is completely general, being applicable to any crystal system, and can refine all three unit cell edges and angles and, in the presence of an incommensurate supercell, can refine the components of the modulation vector along all three reciprocal axes. Estimated standard deviations on all the refined parameters are calculated analytically.
Powder diffraction data of two tricydic diazonia diiodide salts used in silver iodide solid electrolytes
Authors: Estienne J. , Cerclier O. , Rosenberg J. J.
Published: January 2013

Indexed X-ray powder diffraction data are reported for two organic salts with carbon rings having two quaternary nitrogens: diazonia-6,9 dispiro [5.2.5.2] hexadecane and diazonia-6,9 dispiro [5.2.5.3] heptadecane diiodides. For these compounds, which give solid electrolytes when associated with AgI, powder diffraction diagrams calculated by the Rietveld method from single crystal structure determinations are presented and are compared to the experimental diffraction data.
X-ray powder diffraction data for cubic Sb3Nb3O13
Authors: Blanton T. N. , Barnes C. L. , Eichorst D. J.
Published: January 2013

An Sb3Nb3O13 [Sb(III)2Sb(v)Nb(v)3O13] phase having a defect pyrochlore structure has been prepared by heating a sol–gel derived powder in oxygen. X-ray powder diffraction results indicate that Sb3Nb3O13 has a face-centered cubic structure, S.G. Fd3m(227), with a refined unit cell parameter a =10.4965(1) Å, calculated density Dx=4.893, four molecules per unit cell (Z), and a calculated figure of merit SS/FOM F30=92.4(0.009,38).
The Background in X-Ray Powder Diffractograms: A Case Study of Rietveld Analysis of Minor Phases Using Ni-Filtered and Graphite-Monochromated Radiation
Authors: Hill R.J.
Published: January 2013

High resolution X-ray powder diffraction data have been collected with Bragg-Brentano geometry on samples of MgO using Ni-filtered and graphite-monochromated CuKαradiation. Selection of the characteristic radiation by Ni-filtering produces severe peak asymmetry, truncates the low-angle foot of the peak, lowers the general level of background on the low angle side, and leaves a remnant Kβpeak for all foils of reasonable thickness. When step-scan data produced by this method are used for Rietveld analysis, all of these features cause difficulties in fitting a smooth function to the background and in successfully modelling the detailed profiles of the peaks. On the other hand, Kαradiation from a diffracted-beam monochromator provides inherently more symmetric peaks and a smoothly varying background on both sides of the peak centre, both of which effects can be adequately modelled during Rietveld analysis. The primary disadvantage with monochromation is that, even with very careful setting of the pulse height discrimination, the monochromator may pass a small proportion of theλ/2 component of the incident radiation. In samples containing small quantities (i.e., 2 wt%, or less) of impurity phases, the undesirable features of the diffractometer profile (i.e., asymmetric and truncated background, and Kβandλ/2 peaks) can be of similar intensity to the main peaks arising from the impurities (as well as substructure peaks from the primary phases), thereby leading to difficulties in their identification and quantification. Nevertheless, with due care and long data collection times, the abundances of minor phases can be measured with Rietveld analysis down to levels of the order of 0.1 wt%.
A Simplified Correction for Surface Roughness Effects in X-Ray Diffractometric Investigations
Authors: Vasudevan R. , Ramesh R. , Pathiraj B. , Kolster B.H.
Published: January 2013

The importance of surface roughness to the measurement of integrated intensity in X-ray powder diffraction is discussed following studies conducted with materials in both powder and bulk (rolled sheet/billet) forms possessing different absorption characteristics. A simple procedure is described which allows for surface roughness effect.
A Review of the XRD Data of the Phases Present in the CaO-SrO-PbO System
Authors: Reardon Brian J. , Hubbard Camden R.
Published: January 2013

X-ray powder patterns for the phases in the CaO-SrO-PbO ternary system, along with the corresponding crystal structures, were obtained from the literature and from the Powder Diffraction File. Available XRD patterns were compared with each other and with a simulated pattern for each phase, yielding a recommended reference pattern. The simulated powder patterns presented here deal with the phases found within the (Ca,Sr)2PbO4solid solution series and are recommended for the Powder Diffraction File (PDF).
The Crystal Structure of Pressure-Induced Phases of In2Te3and Ga2Te3
Authors: Serebryanaya N.R.
Published: January 2013

Phase transitions were found with use of an in situX-ray anvil-type of apparatus with a boron annulus at pressures up to 12 GPa. The disordering of vacancies in the In sub-structure, or α→βtransition, was found in In2Te3at p > 1.9 GPa. The next transformation from the β-form into the Bi2Te3type of structure was observed in both sesquitellurides at 2.0 GPa and 5.0 GPa for In2TGe3and Ga2Te3respectively. The In2Te3metastable phase of the Bi2Te3resulted from heating up to 200° C at p > 4.0 GPa, and it remained in a normal condition on release of the pressure. The X-ray powder diffraction data of pressure-induced phases, volume changes and bulk modulus of both sesquitellurides are given. The compressibility anisotropy of the layer pressure-induced phase was observed. The mechanism of the crystal structure transformation from the face-centered cubic structure into the Bi2Te3type is proposed to be due to the displacement of atoms from the space diagonal of the cube [111] into [112]-cubic direction and the rhombohedral distortion of the angle between these directions.
A Review of the XRD Data of the Phases Present in the CaO-SrO-CuO System
Authors: Reardon Brian J. , Hubbard Camden R.
Published: January 2013

X-ray powder patterns for the phases in the CaO-SrO-CuO ternary system, along with the corresponding crystal structures, were obtained from the literature and from the Powder Diffraction File. Available XRD patterns were compared with each other and with a calculated pattern for each phase, yielding a recommended reference pattern. The simulated powder patterns presented here deal with the phases found within the (Ca,Sr)O, (Ca,Sr)2CuO3, (Ca,Sr)14Cu24O41, (Ca,Sr)CuO2, (Ca,Sr)Cu2O3, and (Ca,Sr)Cu2O2 solid solution series and are recommended for the Powder Diffraction File (PDF).
Simultaneous Use of Observed and Calculated Standard Profiles in Quantitative XRD Analysis of Minerals by the Multiphase Rietveld Method: The Determination of Pseudorutile in Mineral Sands Products
Authors: Taylor J.C. , Rui Zhu
Published: January 2013

In conventional multiphase Rietveld refinement, now being used for quantitative phase determination, the crystal structure of each phase needs to be known in order to generate a calculated standard pattern of the phase to be refined against the measured XRD pattern. This is a disadvantage when the structural data for a phase are imperfect or unknown and may prevent an analysis.

A method is given whereby a phase with an imperfectly known or unknown crystal structure can be included in a multiphase Rietveld refinement, with other well-characterised phases, by use of an empirical or “observed” hkl file for that phase, with the SIROQUANT software package. The amplitudes 1F(hkl)1 in the empirical hkl file of the phase generate a reference profile for it which agrees with a measured standard pattern of the phase. Methods are given for the creation and scaling of empirical or “observed” phase hkl datasets. The Rietveld variable parameters (preferred orientation, linewidth, lineshape and unit cell) are refinable in the usual way for a phase with an empirical hkl dataset.
Powder Diffraction Data of Three Tetrahydropyridinyl Oxime Cognition Activators of Formula C8H15N2O+Cl−
Authors: Bandoli G. , Nicolini M. , Ongaro A.
Published: January 2013

Indexed X-ray powder diffraction data are reported for three tetrahydropyridinyl oxime cognition activators. For these drugs of formula C8H15N2O+Cl− powder diffraction data calculated from single crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. Comparison of experimental and calculated powder patterns assures that single crystals are good representatives of the commercial powdered samples.
Structure of the M2CuWO6 System, with M = Ba or Sr
Authors: Bokhimi
Published: January 2013

The crystalline structure of the M2CuWO6 phases with M = Ba or Sr was obtained from X-ray powder diffraction at room temperature with CuKα radiation. The phases are isostructural with tetragonal unit cells, space group I4/m and Z = 2. The parameters for the Sr2CuWO6 phase are: Mr = 518.6, a = 5.42693(5) Å, c = 8.4087(1) Å, V = 247.65(1) Å3, Dx = 6.954 Mg/m3, μ = 77.75 mm−1, F(000) = 454, R = 0.0375 for 24 reflections; the parameters for the Ba2CuWO6 phase are: Mr = 618.1, a = 5.56392(8) Å, c = 8.6274(1) Å, V = 267.08(1) Å3, Dx = 7.683 Mg/m3, μ = 157.0 mm−1, F(000) = 526, R = 0.0506 for 27 reflections. Cell parameters were obtained from Rietveld refinement. The crystalline structure is based on the perovskite structure. It is laminar with ordered alternating WO6 deformed octahedra and CuO2 planar squares along the [110] direction, joined by corners and rotated perpendicular to the [001] direction. The samples are electrica insulators.
The new ICDD Metals and Alloys Indexes: Usefulness and potentialities
Authors: Wallace P. L. , Weissmanna S. , Mueller M. H. , Calveit L. D. , Jenkins R.
Published: January 2013

The Metals and Alloys Indexes, published by the International Centre for Diffraction Data, contain four indexes. These are: (a) the alphabetical formula index (AFI); (b) the Pearson symbol code index; (c) the common name index; and (d) the Strukturbericht symbol index. These indexes (which contain metals, alloys, and related phases in the Powder Diffraction File) have been designed to be used independently or in conjunction with the Powder Diffraction File to facilitate the characterization of materials. All data in these indexes have been critically reviewed. The organization, selection of materials, and use of alphabetical formulas are similar to those of standard metallurgical references such as Pearson or Villars and Calvert. The arrangement of the AFI promotes systematic searches for chemical analogs and assists users in locating possible matches when only partial chemical information is available. The structural indexes aid in characterization by correlations to prototype and related structures. Some applications of the indexes are given here.
Quantitative phase analysis from X-ray powder diffraction data using a two-stage method
Authors: El-Sayed Karimat , Heiba Z. K.
Published: January 2013

A two-stage procedure is described for quantitative phase analysis of multicomponent mixtures. Profile analysis of the diffraction pattern of a mixture of phases is done in stage one to obtain integrated intensities with higher accuracy. In stage two a structural refinement is done which yields a scale factor. The weight of a phase in a mixture is proportional to its specific scale factor. The two-stage method was found to be effective for the quantitative phase analysis of a mixture of minerals which always contain structural defects. The procedure was tested first by using two artificial mixtures and then it was applied to natural kaolin. The results obtained were more accurate than some of the other methods used for quantitative analysis; moreover, it can also be used with mixtures containing amorphous or undetermined phases.
An analysis of preferred orientation in YBa2Cu3O7–x superconducting films deposited by CVD on single-crystal and polycrystalline substrates
Authors: Judson E. A. , Hill D. N. , Young R. A. , Cagle J. R. , Lackey W. J. , Carter W. B. , Barefield E. K.
Published: January 2013

YBa2Cu3O7–x films were deposited by chemical vapor deposition (CVD) onto single-crystal MgO, single-crystal Al2O3, and polycrystalline Al2O3 substrates, characterized before and after annealing, and tested for their superconducting properties. The preferred orientation in the films was analyzed (i) with pole figures and (ii) by comparison of experimental x-ray powder diffraction patterns with those calculated for the material using the March–Dollase function to model the degree of preferred orientation. Preferred orientation was significant in as-deposited films, with March coefficients ranging from 0.1–0.5 (random orientation would have a coefficient of 1.0). The (006) pole figures of the films on single crystal substrates exhibited uniquely symmetric patterns. On single-crystal MgO before annealing, a minor secondary orientation of (006) poles in the film was observed in a pattern consistent with the symmetry of major crystallographic directions of MgO. On single-crystal Al2O3 after annealing, a “dual orientation” phenomenon was observed. The high-temperature anneal destroyed the orientation and superconducting properties of the CVD films deposited at high temperatures.
X-ray powder diffraction study of BiSbO4
Authors: Kennedy Brendan J.
Published: January 2013

A Rietveld refinement of powder X-ray diffraction data of BiSbO4 is reported. The refined lattice parameters are a =5.4690(2), b =4.8847(3), c = 11.8252(6) Å, and β = 101.131(3)°. The powder data are compared with the PDF patterns designated BiSbO4 (30-177) and SbBiO4 (7-191).
Experimental determination of the instrumental broadening in the Bragg–Brentano geometry
Authors: Scardi P. , Lutterotti L. , Maistrelli P.
Published: January 2013

A simple procedure was devised for the preparation of a standard KCl powder to be used for the experimental determination of the instrumental profile in the Bragg–Brentano geometry. The standard was tested on several diffractometers, and narrow Bragg reflections in the range 28°–132° were recorded adopting various experimental conditions. Profiles were modeled with analytical functions, to describe the trend of width and shape of the instrumental profile as a function of the diffraction angle. Some indications were given to perform reliable profile fitting and line broadening analysis; a high resolution setup, obtained by employing narrow slits, large goniometer radius, and a monochromator in the diffracted beam, gives narrow reflections, even though the intensity of the diffracted beam is considerably reduced. The choice of these experimental conditions, which can be achieved using the majority of the commercial instruments, leads to symmetrical profiles, even at relatively low angle (2Θ=28°), which are highly recommended for reliable profile fitting and line broadening analysis.
The observation and crystal structure of titanium oxycarbonitride
Authors: Chrysanthou A. , Hassine N.
Published: January 2013

Titanium oxycarbonitride was observed to form during the carbothermic reduction of TiO2 in the presence of nitrogen. A powder diffraction pattern for this phase which is isomorphous with TiC, TIN, and TiO is presented. The crystal structure is further discussed in terms of the observed composition and lattice defects.
Rietveld analysis of high-density polyethylene
Authors: Iyengar Sampath S. , Percec Simona
Published: January 2013

Wide angle X-ray powder diffraction data from unoriented and uniaxially oriented films of high-density polyethylene were analyzed by the Rietveld whole pattern profile fitting technique. A Voigt function was used to model the profile and extract crystallographic information such as the unit cell dimensions, crystallite size and strain, and degree of orientation. The analysis revealed that the technique was efficient in providing not only accurate unit cell dimensions without an internal standard, but also crystallite size and strain information. The oriented films were also successfully modeled with this technique.
SBGBBG: A computer program for strain/stress tensor calculation from X-ray diffraction data
Authors: Wieder T.
Published: January 2013

Near-surface triaxial strain/stress states in polycrystalline solids are required for a full tensorial treatment including all elements of the strain/stress tensor. A possible depth dependency of the strain/stress is at best observed by grazing incidence diffraction in Seemann–Bohlin geometry (SBG). The computer program SBGBBG calculates the full strain/stress tensor from X-ray diffraction data measured either in SBG or in Bragg–Brentano geometry (BBG). At present SBGBBG is applicable only on texture-free materials.
An X-ray diffraction study of semiconductor and metallic vanadium dioxide
Authors: Rogers K. D.
Published: January 2013

Powder diffraction data for semiconductor and metallic states of vanadium dioxide are presented. The structures are refined by Rietveld methods using a monoclinic cell (a = 5.7529Å, b = 4.5263Å, c = 5.3825Å, β = 122.61°) and space group P21/c for the room temperature data, and a tetragonal cell (a =4.5540Å, c = 2.8557Å) and space group P42/mnm for data collected at 400 K. The similarity between the corresponding X-ray diffraction patterns is discussed. The transition process from the monoclinic to tetragonal phase is investigated and initial evidence for the coexistence of phases over a small temperature range is presented.
Structure refinement and calculated X-ray powder data for the pyrochlore Y2Sn2O7 derived from powder neutron data
Authors: Facer Geoffrey R. , Howard Christopher J. , Kennedy Brendan J.
Published: January 2013

The structure of pyrochlore type Y2Sn2O7 has been refined by Rietveld analysis from 1.4925 Å neutron powder diffraction data collected at 295 K and containing 46 independent reflections. The refinement figures of merit were Rp = 0.041, Rwp = 0.055, Rexp = 0.039, and RB = 0.006. The structure is a pyrochlore type, space group (S.G.) with a = 10.3723(1) Å, Dx = 6.21 g cm−3, and with the oxygen position parameter of 0.33694(5). The Sn atoms are in a nearly regular octahedral coordination whereas the Y has a distorted 8-fold coordination geometry. The anisotropic thermal parameters were also determined. The refined model has been used to calculate a set of d-I X-ray data for search/match analysis.
X-ray powder diffraction analysis of the incommensurate modulated structure of Bi2Sr2CaCu2O8
Authors: Matheis D. P. , Snyder R. L.
Published: January 2013

X-ray powder diffraction is a convenient tool for monitoring changes in structural parameters due to modifications in sample composition and processing conditions. Due to the complexity of incommensurate modulated structures powder diffraction techniques have not been commonly applied. Programs ALSQ and QRIET have been produced to perform lattice parameter and structure refinements on incommensurate modulated materials with a displacive modulation model. In applying these programs to the Bi2Sr2CaCu2O8 superconductor which has this type of structure, it is shown that a decrease in the lattice parameters and an increase in the modulation vector occurs as the Ca content of the Bi-2212 phase, controlled by the use of the glass ceramic process, increases.
New X-ray powder diffraction data for lithium tetrahydroxoborate LiB(OH)4
Authors: Touboul M. , Bétourné E. , Gérand B.
Published: January 2013

The X-ray powder diffraction pattern of hydrated lithium monoborate LiB(OH)4, sometimes formulated LiBO2·2H2O, has been obtained. Refinements of indexed reflections yielded the following parameters: a = 9.1732(7)Å, b = 7.9622(6)Å, c = 8.5354(8)Å, space group Pbca, Z = 8, Dx = 1.827, Dm = 1.83 g/cm3. The Smith–Snyder figure-of-merit is F30 = 101(0.007,44).
The development of emotional and behavioral self-regulation and social competence among maltreated school-age children
Authors: Shields Ann M. , Cicchetti Dante , Ryan Richard M.
Published: January 2013

Behavioral and emotional self-regulation are important aspects of competence in school-age children. Despite the apparent interrelatedness of behavioral and affective processes, empirical approaches to the development of self-regulation typically have investigated these systems separately. As a result, their relative effects upon social competence remain, for the most part, an open question. This study, working from an organizational and developmental psychopathology perspective, attempted to investigate developmental processes that place maltreated children at risk for impaired peer relationships by assessing the independent and relative influences of behavioral and emotional regulation on social competence in school-age children. Subjects were maltreated children, who are at risk for both attenuated self-regulation and impaired peer relationships, and economically disadvantaged nonmaltreated comparison children. Observations were conducted during a summer day camp, an ecologically valid context in which to study children's social interactions. As predicted, maltreated children were found to be deficient in behavioral and affective regulation, relative to nonmaltreated children.

Furthermore, attenuated self-regulation mediated the effects of maltreatment on children's social competence. Results highlighted the unique contributions of both behavior and affect in predicting peer competence, suggesting that a more comprehensive approach to the study of self-regulation is warranted.
Folk Psychology and Mental Simulation
Authors: Davies Martin , Stone Tony
Published: January 2013

This paper is about the contemporary debate concerning folk psychology–the debate between the proponents of the theory theory of folk psychology and the friends of the simulation alternative. At the outset, we need to ask: What should we mean by this term ‘folk psychology’?
The Expression of Alkaline Phosphatase, Osteopontin, Osteocalcin, and Chondroitin Sulfate during Pectoral Fin Regeneration inCarassius auratus gibelio: A Combined Histochemical and Immunohistochemical Study
Authors: Stavri Simona , Zarnescu Otilia
Published: January 2013

Dermal bone is an important component of the teleost fins, and its ability to regenerate after fin amputation appears to be unlimited. The organic bone matrix contain type I collagen fibers, proteoglycans enriched in chondroitin sulfate, and noncollagenous matrix protein such as osteocalcin, osteopontin, and osteonectin. These molecules are synthesized by fin osteoblasts. Inorganic components chiefly consist of calcium and phosphate that form crystals of hydroxyapatite. Fin rays are described as models to study ossification. Due to this, the identification of the components involved in the synthesis of the organic and inorganic components of lepidotrichial bone are of great interest for the analysis of skeletal disorders in fish ossification. The present study investigates expression of alkaline phosphatase, osteopontin, osteocalcin, and chondroitin sulfate during pectoral fin regeneration inCarassius auratus gibelio. Alkaline phosphatase reaction has been found in the epidermis covering the wound, proximal blastema, near the cells that surround newly-formed lepidotrichia matrix and the tips of regenerating fin rays. Osteopontin has been observed throughout the regeneration blastema but excluded from the scleroblasts lining the inner side of the lepidotrichia. Osteocalcin and chondroitin sulfate expression coincides with the onset of mineralization of lepidotrichial matrix, suggesting its involvement in bone mineralization.
The Sri Lankan Twin Registry: 2012 Update
Authors: Sumathipala Athula , Siribaddana Sisira , Hotopf Mathew , McGuffin Peter , Glozier Nick , Ball Harriet , Kovas Yulia , Rijsdijk Fruhling , Yatawara Lalani , Pariante Carmine , Zavos Helena , Siriwardhana Chesmal , Pannala Gayani , Jayaweera Kaushalya , Adikari Anushka , Gunewardane Dinesha
Published: January 2013

The Sri Lankan Twin Registry (SLTR), established in 1997, is a unique resource for twin and genetic research in a low- and middle-income country (LMIC). It comprises of a volunteer cohort of 14,120 twins (7,060 pairs) and 119 sets of triplets, and a population-based cohort of 19,040 (9,520 pairs) twins and 89 sets of triplets. Several studies have been conducted using this registry, including the Colombo Twin and Singleton Study (CoTaSS 1; 4,387 twins, 2,311 singletons), which have explored the prevalence and heritability of a range of psychiatric disorders as well as gene-environmental interplay. Currently, a follow-up study (CoTaSS 2) of the same cohort is underway, looking at the prevalence and interrelationship of key cardiovascular and metabolic risk markers (e.g., metabolic syndrome). A significant feature of CoTaSS 2 is the establishment of a biobank. Current SLTR work is extending beyond mental health and the interface between mental and physical health to new horizons, extending collaborations with the wider global twin research community. Ethics and governance have been given special emphasis in the initiative. Capacity building and public engagement are two crucial components. Establishment of a state-of-the-art genetic laboratory was a major accomplishment. SLTR is a classic showcase of successful North–South partnership in building a progressive research infrastructure in a LMIC.
Significant variation in transformation frequency in Streptococcus pneumoniae
Authors: Evans Benjamin A , Rozen Daniel E
Published: January 2013

The naturally transformable bacterium Streptococcus pneumoniae is able to take up extracellular DNA and incorporate it into its genome. Maintaining natural transformation within a species requires that the benefits of transformation outweigh its costs. Although much is known about the distribution of natural transformation among bacterial species, little is known about the degree to which transformation frequencies vary within species. Here we find that there is significant variation in transformation frequency between strains of Streptococcus pneumoniae isolated from asymptomatic carriage, and that this variation is not concordant with isolate genetic relatedness. Polymorphism in the signalling system regulating competence is also not causally related to differences in transformation frequency, although this polymorphism does influence the degree of genetic admixture experienced by bacterial strains. These data suggest that bacteria can evolve new transformation frequencies over short evolutionary timescales. This facility may permit cells to balance the potential costs and benefits of transformation by regulating transformation frequency in response to environmental conditions.
Incorporating Video Modeling Into a School-Based Intervention for Students With Autism Spectrum Disorders
Authors: Wilson Kaitlyn P.
Published: January 2013

Purpose

Video modeling is an intervention strategy that has been shown to be effective in improving the social and communication skills of students with autism spectrum disorders, or ASDs. The purpose of this tutorial is to outline empirically supported, step-by-step instructions for the use of video modeling by school-based speech-language pathologists (SLPs) serving students with ASDs.

Method

This tutorial draws from the many reviews and meta-analyses of the video modeling literature that have been conducted over the past decade, presenting empirically supported considerations for school-based SLPs who are planning to incorporate video modeling into their service delivery for students with ASD. The 5 overarching procedural phases presented in this tutorial are (a) preparation, (b) recording of the video model, (c) implementation of the video modeling intervention, (d) monitoring of the student’s response to the intervention, and (e) planning of the next steps.

Conclusion

Video modeling is not only a promising intervention strategy for students with ASD, but it is also a practical and efficient tool that is well-suited to the school setting. This tutorial will facilitate school-based SLPs' incorporation of this empirically supported intervention into their existing strategies for intervention for students with ASD.
Strong functors and interleaving fixpoints in game
semantics
Authors: Clairambault Pierre
Published: January 2013

We describe a sequent calculus μLJ with primitives for inductive and
coinductive datatypes and equip it with reduction rules allowing a sound translation of
Gödel’s system T. We introduce the notion of a μ-closed
category, relying on a uniform interpretation of open μLJ
formulas as strong functors. We show that any μ-closed category is a
sound model for μLJ. We then turn to the construction of a concrete
μ-closed category based on Hyland-Ong game semantics. The model relies
on three main ingredients: the construction of a general class of strong functors called
open functors acting on the category of games and strategies, the
solution of recursive arena equations by exploiting cycles in arenas, and
the adaptation of the winning conditions of parity games to build initial algebras and
terminal coalgebras for many open functors. We also prove a weak completeness result for
this model, yielding a normalisation proof for μLJ.
Microscope mode secondary ion mass spectrometry imaging with a Timepix detector
Authors: Kiss Andras , Jungmann Julia H. , Smith Donald F. , Heeren Ron M. A.
Published: January 2013

In-vacuum active pixel detectors enable high sensitivity, highly parallel time- and space-resolved detection of ions from complex surfaces. For the first time, a Timepix detector assembly was combined with a secondary ion mass spectrometer for microscope mode secondary ion mass spectrometry (SIMS) imaging. Time resolved images from various benchmark samples demonstrate the imaging capabilities of the detector system. The main advantages of the active pixel detector are the higher signal-to-noise ratio and parallel acquisition of arrival time and position. Microscope mode SIMS imaging of biomolecules is demonstrated from tissue sections with the Timepix detector.
Topological states ruled by stacking faults in Bi2Se3 and Bi2Te3
Authors: Seixas L. , Abdalla L. B. , Schmidt T. M. , Fazzio A. , Miwa R. H.
Published: January 2013

Extended defects like stacking faults (SFs) can originate topologically protected metallic states in bulk topological insulators (TIs). These induced topological states are a response to the weakening of the inter-layer van der Waals interactions due to the SF defect. In TI thin films, the degeneracy of Dirac bands of opposite surfaces can be lifted upon the formation of SF defects. Such slab asymmetry can promote a net spin current, in the absence of backscattering processes, in thin film made of TIs. These results have been obtained by fully relativistic first principles calculations.
Electrical and optical properties of p-type CuFe1-xSnxO2 (x = 0.03, 0.05) delafossite-oxide
Authors: Ruttanapun Chesta , Boonchom Banjong , Thongkam Montree , Kongtaweelert Samart , Thanachayanont Chanchana , Wichainchai Aree
Published: January 2013

The CuFe1-xSnxO2 (x = 0.03, 0.05) delafossite samples have been synthesized by a solid-state reaction to investigate electrical and optical properties of the transparent conducting oxide materials. Crystal structure was characterized by XRD. The electrical conductivity and Seebeck coefficient were measured in the high temperature range of 300 to 960 K, while the Hall coefficient, XPS, and UV-VIS-NIR spectra were analyzed at room temperature. The XRD peaks of the samples indicate the delafossite structure phase, and the XPS spectra reveal the stable Sn2+-doping state. The Seebeck and Hall coefficient display a positive sign indicating the p-type conducting oxide. The optical allowed direct gap is 3.45 eV as a visible-transparent material. The activation energies for polaron hopping between Sn2+ sites and Fe3+ sites of 36 and 32 meV are obtained from the samples having x = 0.03 and 0.05, respectively. The CuFe1-xSnxO2 delafossite oxide compounds, of which the Fe3+ sites in the CuFeO2 are substituted by the Sn2+ ions, are p-type transparent conducting oxide materials. The activation energy is found to decrease with an increased in Sn content.
Strong room temperature exchange bias in self-assembled BiFeO3–Fe3O4 nanocomposite heteroepitaxial films
Authors: Choi Eun-Mi , Weal Emily , Bi Zhenxing , Wang Haiyan , Kursumovic Ahmed , Fix Thomas , Blamire Mark G. , MacManus-Driscoll Judith L.
Published: January 2013

Self-assembled, nanocomposite heteroepitaxial films of BiFeO3 + Fe3O4 (x BiFeO3 + (1 − x) Fe3O4), where x = 0.5 or 0.9, were grown on (011) SrTiO3. Depending on the value of x and on the film thickness, either exchange bias or exchange enhancement of coercivity was demonstrated. In epitaxially and highly strained (7%) films of 250 nm thickness, and for x = 0.9, exchange bias (HEB) values of 40 Oe and HEB/HC ratios of 0.5 were achieved. Most crucially, these effects were measured at room temperature, showing the high potential of chemically compatible BiFeO3 + Fe3O4 for achieving room temperature magnetoelectricity.
Micro-Raman observation on the H2PO4− association structures in a supersaturated droplet of potassium dihydrogen phosphate (KH2PO4)
Authors: Syed Kamran Ajmal , Pang Shu-Feng , Zhang Yun , Zhang Yun-Hong
Published: January 2013

The efflorescence of an individual KH2PO4 droplet on Teflon substrate was investigated by micro-Raman spectroscopy. With the decrease of relative humidity (RH) from 98.0% to 73.0%, the KH2PO4 droplet lost water gradually and entered into supersaturated state, which was reflected by the area ratio between the water stretching band to the sum of νs−PO2 and νs−P(OH)2 bands of the H2PO4− $({\rm A}_{{\rm H}_{\rm 2} {\rm O}} {\rm /(A}_{{\rm (}\nu _{\rm s} -{\rm PO}_{\rm 2} } {\rm + A}_{\nu _{\rm s} -{\rm P(OH)}_{\rm 2} {\rm)}} {\rm)})$(AH2O/(A(νs− PO 2+Aνs−P( OH )2))). In 1.0 mol l−1 KH2PO4 solution, the νs−P(OH)2 and νs−PO2 bands appeared at 877 and 1077 cm−1. In the KH2PO4 droplet, the two bands shifted to 894 and 1039 cm−1 at 98.0% RH, to 899 and 1031 cm−1 at 89.6% RH, and then to 904 and 997 cm−1 at 73.0% RH. Moreover, the aggregation process between the H2PO4− ions was observed from the spectral characteristic of the νs−P(OH)2 band in the concentration process, including the transitions of the H2PO4− ions from monomer in bulk solutions (0.5–1.0 mol l−1) to possible dimers at 98.0% RH and then further to oligomers in the droplet with the RH decrease, which were indicated by the blueshift of the νs−P(OH)2 band and its full width at half-height as a function of the RH. When the RH reached at 72.0%, the anhydrous crystal was obtained. A strong peak appeared at 928 cm−1, implying that the four oxygen atoms of the H2PO4− were all hydrogen bonding through the bridge hydrogen atoms to get the extensive hydrogen-bonded network structure of the H2PO4− association, leading to the symmetric increase of the H2PO4− ion from C2v in dilute solution to quasi-Td in the anhydrous crystal.
High thermal stability of piezoelectric properties in (Na0.5Bi0.5TiO3)x–(BaTiO3)y–(Na0.5K0.5NbO3)1−x−y ceramics
Authors: Gupta Shashaank , Priya Shashank
Published: January 2013

We report the piezoelectric and ferroelectric properties of (Na0.5Bi0.5TiO3)x–(BaTiO3)y–(Na0.5K0.5NbO3)1−x−y ceramics for Na0.5K0.5NbO3 rich end of composition (x, y ≤ 0.04 mol. %). These compositions were found to exhibit significantly improved thermal stability of piezoresponse. Variation of dielectric constant as a function of temperature revealed that orthorhombic–tetragonal (To-t) and tetragonal–cubic (Tc) transition temperatures for these compositions were in the vicinity of 0 °C and 330 °C, respectively. Dynamic scaling and temperature dependent X-ray diffraction analysis were conducted. Results are discussed in terms of intrinsic and extrinsic contributions to the piezoelectric response explaining the temperature dependent behavior.
Optical controlled graphene-based nonvolatile ternary-logic transistor with azobenzene copolymer
Authors: Lin Chi-Yuan , Chang Chen-Shiung , Hung Lin Jian , Hsu Chia-Chen , Shih-Sen Chien Forest
Published: January 2013

We demonstrated optical-controlled graphene-based nonvolatile transistors incorporated with azobenzene copolymer. The transistor was gated by the quasi remnant polarization of azobenzene copolymer, which was built by photo-assisted poling and erased by photo-depoling at room temperature. By taking the nature of polymer electret of azobenzene copolymer, the graphene-based device can perform ternary logic, and the resistance change ratio of the written status “±1” to the erased status “0” was ∓60%. The device can retain its statuses against an electric field as high as 0.2 MV/cm because the azobenzene molecules were frozen in copolymer at room temperature.
Metal-semiconductor-metal photodetectors based on graphene/p-type silicon Schottky junctions
Authors: An Yanbin , Behnam Ashkan , Pop Eric , Ural Ant
Published: January 2013

Metal-semiconductor-metal (MSM) photodetectors based on graphene/p-type Si Schottky junctions are fabricated and characterized. Thermionic emission dominates the transport across the junctions above 260 K with a zero-bias barrier height of 0.48 eV. The reverse-bias dependence of the barrier height is found to result mostly from the Fermi level shift in graphene. MSM photodetectors exhibit a responsivity of 0.11 A/W and a normalized photocurrent-to-dark current ratio of 4.55 × 104 mW−1, which are larger than those previously obtained for similar detectors based on carbon nanotubes. These results are important for the integration of transparent, conductive graphene electrodes into existing silicon technologies.