bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interactive Dialog for Phase Identification by the Johnson/Vand Program for X-Ray Diffraction Data
Authors: Wims Andrew M. , Johnson Gerald G. 
Published: January 2013

AbstractA new, convenient program has been designed and implemented on a VAX computer to facilitate the use of the Johnson/Vand program (Version 21) for identifying components in crystalline mixtures by X-ray diffraction. (The data base of references is distributed solely by the JCPDS – International Centre for Diffraction Data.) This new program uses an easy-to-follow conversational mode of communication for setting up the input file for the identification program from a remote terminal. The program is menu driven with screens for input of sample information, for change of default computational parameters, and for handling the experimental diffraction data. Many of the input screens can be readily bypassed when the default parameters are acceptable. An editor feature is provided for viewing the final input file and for correcting the diffraction data.
Crystal Data for RuIn3
Authors: Roof R. B. , Fisk Z. , Smith J. L. 
Published: January 2013

AbstractCrystal data for RuIn3 are reported. The material is tetragonal, , with a = 6.9983 (3), c = 7.2440 (4) Å, Vol = 354.78 Å3, Z = 4, Dc = 8.34 gm/cm3. It is isostructural with the compound CoGa3. The crystals of RuIn3, which form long needles, display electrical resistivity characteristics of a typical metal.Intensity data were obtained from a diffractometer trace taken with CuKα radiation, λ = 1.54178 Å. The structure was refined by least-squares calculations to R1 = 0.116 with 53 observed reflections. Powder pattern data are also given.
Towards Improved Alignment of Powder Diffractometers
Authors: Schreiner Walter N. 
Published: January 2013

AbstractAn improved method of alignment of a Philips diffractometer equipped with a theta-compensating slit is described. The method employs a special fluorescent screen which is flat to better than 10 microns. The procedure results in accurate alignment of the theta-compensating slit at low angles and assures reliable intensity data down to one degree two theta or less.
μPDSM: Mainframe Search/Match on an IBM PC
Authors: Marquart R. G. 
Published: January 2013

AbstractμPDSM, a powder diffraction search/match system, is derived from the original interactive time-sharing system written for the NIH/EPA Chemical Information System. Transformed and essentially rewritten, it still searches the entire JCPDS database, but on an inexpensive IBM PC microcomputer. In the transition from mainframe to micro, μPDSM has lost none of its speed or performance. Indeed, the basic discriminating power of the search/match algorithms had to be improved, since the Powder Diffraction File is some 50% larger than it was when The CIS version was in operation. While μPDSM will solve typical problems on a “push-button” mode, it provides an environment that promotes optimization of search parameters by the diffractionist, and provides all of the subfile and chemistry functions associated with larger systems.
Identification of the Polytype-like Modifications of Ca3GeO5 by Powder Diffraction
Authors: Takeuchi Yoshio , Nishi Fumito 
Published: January 2013

AbstractFeatures of the powder diffraction patterns of known polytype-like modifications of Ca3GeO5, such as 2H, 9R and 24R types, and a monoclinic polymorph have been studied by means of the patterns calculated based on their crystal structures. The result has provided keys to identify them when they coexist in the same synthetic product. Accounts have been given on the crystallographic features of the building layer and rules for layer stackings of the modifications in general. Any modification may then be constructed to predict its powder diffraction pattern.
The Measurement of Stresses in Composites
Authors: Cohen J. B. 
Published: January 2013

AbstractAlthough there is mounting interest in the measurement of stresses in composite materials after fabrication and/or use, few measurements to date have not taken into account the three dimensional nature of the stress system in such materials. Most data give only the net stress, that is, the difference between principal stresses. A procedure for a more complete measurement (in a reasonable time) is developed here, including the separation of macrostresses and microstresses. If time does not permit a full investigation, measurements of the lattice parameters of the component phases provide a simple way to sample the hydrostatic component due to differential thermal contraction. The Barrett-Predecki method of adding filler is particularly promising for stress measurements in those composites whose component phases do not give appropriate diffraction peaks. This procedure could also be used for monitoring stresses during the useful life of such materials.
An XRPD Investigation of a Face-Centered Cubic Metallic Plating
Authors: Ruud Clay Olaf , McDowell Robin J. , Snoha Daniel J. 
Published: January 2013

AbstractInternal elastic strain (i.e., residual stress) and the diffracted X-ray intensity variation over several orientations of crystallites with respect to the specimen surface were investigated as a means of differentiating two qualities of polycrystalline nickel plating. A unique instrument based upon a position-sensitive scintillation X-ray detector was used to apply all of the techniques commonly applied to X-ray stress analysis in this investigation. It was concluded that residual stress measurements did not provide a clear distinction between the two specimens, but comparison of the relative intensities diffracted from crystallographic planes at certain orientations with the surface did provide a distinction.
Standard X-Ray Diffraction Powder Patterns from the JCPDS Research Associateship
Authors: McMurdie Howard F. , Morris Marlene C. , Evans Eloise H. , Paretzkin Boris , Wong-Ng Winnie , Ettlinger Lisa , Hubbard Camden R. 
Published: January 2013

The following new or updated patterns are submitted by the JCPDS Research Associateship at the National Bureau of Standards. The patterns are a continuation of the series of standard X-ray diffraction powder patterns published previously in the NBS Circular 539, the NBS Monograph 25, and in this journal. The methods of producing these reference patterns are described in this journal, Vol. 1, No. 1, p. 40 (1986).The data for each phase apply to the specific sample described. A sample was mixed with 1 or 2 internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2-theta values for these standards are specified in the methods described (ibid.). Data from which the reported 2-theta values were determined, were measured with a computer controlled diffractometer. Computer programs were used to locate peak positions and calibrate the patterns as well as to perform variable indexing and least squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.
A Search/Match Procedure for Electron Diffraction Data Based on Pattern Matching in Binary Bit Maps
Authors: Carr Martin J. , Chambers William F. , Melgaard David 
Published: January 2013

AbstractA unique file structure and search algorithm have been developed for the purpose of obtaining matches between experimental electron diffraction and qualitative energy dispersive X-ray compositional data from an unknown crystalline phase and the reference data in the JCPDS Powder Diffraction File. The reference data for over 32,000 inorganic compounds from sets 1–33 were compressed and stored in binary format as bit pattern maps. The entire data set and searching programs require less than 4 Mbyte and retain the precision appropriate for electron diffraction analysis. The search algorithm, written in both RT-11 FORTRAN and Flextran, is based on pattern matching between bit maps obtained for the unknown and reference compounds for both composition and diffraction data. Special attention is given to double diffraction effects commonly encountered in electron diffraction analysis. The programs run on an interactive basis on a microcomputer dedicated to the X-ray energy dispersive spectrometer on an analytical electron microscope. A typical search takes about 15 seconds to run and extracts about 10–15 different compounds.
A Tubular Aerosol Suspension Chamber for the Preparation of Powder Samples for X-Ray Diffraction Analysis
Authors: Davis Briant L. 
Published: January 2013

AbstractHighly uniform fine powder sample layers may be prepared for X-ray diffractometry by aerosol suspension and collection on glass fiber filter substrates. A tubular aerosol suspension chamber (TASC) has been fabricated for this purpose. Essential components include a 500 ml gas buret, 4.7-cm filter cassette, rotameter, and rotary pump. Aerosol particles are generated within the TASC buret by convection within a fluidized bed of glass beads mixed with the sample. Exceptional uniformity of load and randomness of particle orientation has been demonstrated for samples prepared with this system. For quantitative analytical work accurate intensities may be obtained using corrections to raw intensities based on fundamental sample and filter properties.
X-ray Powder Data for Sodium tri-aqua-hexa-(nicotinato-tri-μ-oxo- tri-chromium (III) perchlorate) hexahydrate {Na [Cr3O(C6H5NO2)6 (H2O)3] [ClO4]8·C6H5NO2·6H2O}
Authors: Mullica D. F. , Sappenfield E. L. , Bradshaw J. E. 
Published: January 2013

AbstractThe indexed X-ray diffraction powder data of sodium triaqua-hexa-(nicotinato-tri-μ-oxo-tri-chromium(III) perchlorate) hexahydrate {Na [Cr3 O(C6H5NO2)6(H2 O)3] [ClO4]8·C6H5NO2·6H2O, NICCR} is reported. NICCR crystallizes in the hexagonal space group P63/m. The refined cell parameters were determined by employing a Siemens Debye-Scherrer camera (Fe Kā radiation, λmean= 1.93736 Å). The cell constants are a = 13.573(2), c = 24.901(5) Å, V = 3972.8 Å3 and Dx =1.68 Mg m-3 (Dm =1.67 Mg m-3). The quantitative figure of merit (FN) for NICCR is F27 = 32(0.010,81). The JCPDS Diffraction File No. is 36–1978.
Standard Reference Materials for X-Ray Diffraction Part I. Overview of Current and Future Standard Reference Materials
Authors: Dragoo A. L. 
Published: January 2013

AbstractStandard Reference Materials (SRM) are stable materials which have one or more properties certified by the National Bureau of Standards. A general introduction is given to the types of SRM's and their certification. SRM's for X-ray diffraction are described in detail, including their intended use and their certified and other properties. New SRM's are under consideration as quantitative standards, intensity and line shape standards, and materials properties standards.
Synthesis and Cell Refinement of Ba5 LiTiNb9 O30 and Ba2 Na3 GdNb10 O30 Ferroelectrics
Authors: Zellmer Lauren , Smith Deane K. , Scheetz Barry E. 
Published: January 2013

AbstractThe synthesis and unit cell refinement of two industrially important ferroelectric compounds with the tungsten-bronze structure are reported.
The CaIn2-Type Structure in YAg0.4Ga1.6
Authors: Dwight A. E. 
Published: January 2013

AbstractThe ternary compound YAg0.4Ga1.6 has the CaIn2-type structure. The only variable positional parameter z was determined by graphical methods from visual observations of intensities on a Debye-Scherrer pattern. Cu or Ni substitutions for Ag also result in a ternary CaIn2-type structure.
Standard X-Ray Diffraction Powder Patterns from the JCPDS Research Associateship
Authors: McMurdie Howard F. , Morris Marlene C. , Evans Eloise H. , Paretzkin Boris , Wong-Ng Winnie , Zhang Yuming , Hubbard Camden R. 
Published: January 2013

The following new or updated patterns are submitted by the JCPDS Research Associateship at the National Bureau of Standards. The patterns are a continuation of the series of standard X-ray diffraction powder patterns published previously in the NBS Circular 539, the NBS Monograph 25, and in this journal. The methods of producing these reference patterns are described in this journal, Vol. 1, No. 1, p. 40 (1986).The data for each phase apply to the specific sample described. A sample was mixed with one or two internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2-theta values for these standards are specified in the methods described (ibid.). Data, from which the reported 2-theta values were determined, were measured with a computer controlled diffractometer. Computer programs were used to locate peak positions and calibrate the patterns as well as to perform variable indexing and least squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.
Charles S. Barrett: X-Ray Metallurgist — An Informal Portrait
Authors: Rose R. N. 
Published: January 2013

Charles Barrett's work in phase transformation at the atomic level helped redefine the underpinnings of the science and practice of metallurgy. His work in low temperature physical chemistry has extended its range. And, perhaps more than anyone else, as a teacher and author, he has helped introduce the technique of X-ray diffraction to the present generations of practicing metallurgists.The relevance of his contributions is demonstrated by the continuing utility of his widely translated metallurgical text, Structure of Metals, which, when it first appeared, made the understanding of metallurgy at the atomic level accessible to a wide audience. Today this book has become a compendium of first principles.
Use of X-Ray Diffraction as an Analytical Technique for the Synthesis of Inorganic Catalysts
Authors: Straguzzi G. I. , Dismore Paden F. 
Published: January 2013

AbstractX-ray powder diffraction was used as an analytical technique for the solid state synthesis of selective oxidation catalysts with large surface area. Qualitative analysis was used to determine the minimum temperature at which the synthesis was complete. Quantitative diffraction was used to analyze mixtures of isomorphous antimonates. Results indicated that the final mixtures are independent of the method of preparation, i.e., mixing or impregnation.
Statistical Inference, Size Distributions and Peak Broadening in Finite Crystals
Authors: Alvarez A. G. , Bonetto R. D. , Guérin D. M. A. , Plastino A. , Neira L. Rebollo 
Published: January 2013

AbstractCalculations of crystal size distributions in oriented clays (montmorillonite and kaolinite) are carried out utilizing X-ray diffraction data together with a method based on information theory. Two different procedures for dealing with the available data are compared. One of them involves some points of the corresponding spectrum, the other correlates the data by means of their moments.
X-Ray Powder Diffraction Data for β-Lead Telluride
Authors: Peck Charles A. , Ruokolainen Robert B. 
Published: January 2013

Abstract50-50 atomic percent lead telluride (Altaite), grown by the vapor transport method, was examined with a well aligned Rigaku horizontal beam diffractometer. PbTe is cubic (precise lattice parameter ao = 6.4591(5)Å) with an space group and a calculated density of 8.253 g/cm3. Fully indexed powder diffraction data are presented.
Powder Diffraction Data of Potassium Calcium Phosphate KCa PO4.H2O
Authors: Louër D. , Deneuve F. , Ouillon N. 
Published: January 2013

AbstractPotassium calcium phosphate, KCa PO4.H2O, has been investigated by means of X-ray powder diffraction. Unit cell dimensions were determined from diffractometer data obtained with strictly monochromatized Cu Kα1 radiation, by indexing programs. A C-centered monoclinic cell was found: a =7.5834(9) Å, b = 8.1568(11) Å, c = 7.6541(8) Å, β= 102.975 (9)°.
Computer Program for Analysing Interstratified Structures by Fourier Transform Methods
Authors: Vila E. , Ruiz-Amil A. 
Published: January 2013

AbstractA computer program for analysing two-component interstratified structures by two different Fourier transform methods is described. The first method consists of the calculation of the X-ray diffraction intensity function, and in the second one (direct method) the distribution function of interlayer distances is calculated. The programs have been written in compiled GWBASIC for an Olivetti M-24 microcomputer (MS-DOS operating system), and they may also be run on any IBM compatible personal computer. As an example, this program is applied for the analysis of a chlorite-smectite interstratified mineral.
Lattice Thermal Expansion of Lead Zirconate Titanate Piezoelectrics
Authors: Amin A. , Newnham R.E. 
Published: January 2013

AbstractLattice thermal expansion of a number of compositions in the tetragonal (P4mm) single cell region of the lead zirconate titanate Pb(ZrxTi1−x)O3 system have been measured by high temperature X-ray diffraction. Polynomial coefficients which describe the temperature dependence of the lattice constants of each composition below and above the ferroelectric-paraelectric transition temperature are given.
Crystal Data for CuInTe2
Authors: Haworth L. I. , Tomlinson R. D. 
Published: January 2013

AbstractThe Debye-Scherrer technique and filtered Cu Kα, radiation were used to obtain powder data for reflections to an angle of 2θ = 155°; a vertical scanning diffractometer was used to obtain intensity data to an angle of 2θ = 99°. The space group is with Z = 4. The lattice parameters of the tetragonal unit cell were measured to be a = 6.189 (1) Å and c = 12.391 (1) Å with c/a = 2.002 The unit cell volume was calculated as U = 474.6 (2) Å3 and the X-ray density as Dx = 6.07 ± 0.003 gm cm−3. By comparing measured and theoretical intensity values, the sublattice distortion parameter x was estimated to be x = 0.227 (12).
RIR - Measurement and Use in Quantitative XRD
Authors: Hubbard Camden R. , Snyder Robert L. 
Published: January 2013

AbstractThe Reference Intensity Ratio (RIR) is a general, instrument-independent constant for use in quantitative phase analysis by the X-ray powder diffraction internal standard method. When the reference standard is corundum, RIR is known as I/Ic; These constants are collected in the Powder Diffraction File (1987), can be calculated, and can be measured. Recommended methods for accurate measurement of RIR constants are presented, and methods of using these constants for quantitative analysis are discussed. The numerous, complex constants in Copeland and Bragg's method introduced to account for superimposed lines can be simply expressed in terms of RIR constants and relative intensities. This formalism also permits introduction of constraints and supplemental equations based on elemental analysis.
X-Ray Powder Diffraction Analysis of a Nonlinear Optical Material 4-(N,N-dimethylamino)-3-acetamidonitrobenzene
Authors: Huang T. C. , Karimi R. , Baumert J.-C. , Bjorklund G. C. 
Published: January 2013

AbstractA nonlinear optical material 4-(N,N-dimethylamino)-3-acetamidonitrobenzene, (CH3)2NC6H3NO2NHCOCH3, has been characterized by X-ray powder diffractometer method. The experimental 2θ values corrected for systematic errors, the relative intensities, values of dexp and the Miller indices of the 46 peaks observed in the 5° to 51° 2θ range are reported. The powder diffraction data have been evaluated, and the figure of merit is F30 = 36.6 (0.016, 51). The unit cell parameter least-squares refined from 38 non-overlapping peaks of the monoclinic compound with a P21 space group are: a = 4.792(1)Å, b = 13.055(2)Å, c = 8.735(1)Å, β = 94.43(2)°, V = 544.8(1)Å3, Z = 2, and Dx = 1.36 gm/cm3. The powder diffraction results are in a good agreement with those obtained from single-crystal structure data.
A Practical Method for the Determination of the Instrumental Full Width at Half Maximum
Authors: Guérin D.M.A. , Bonetto R.D. , Alvarez A.G. 
Published: January 2013

X-ray diffraction and neutron spectra present a peak assembly whose maxima are centered at angles corresponding to Bragg's law.Analysis of diffracted intensity profiles in each peak can be used to estimate such morphologic characteristics of the samples as preferred orientation (Brindley and Kurtosy, 1961; Martin, 1966); crystallite sizes (Scherrer, 1919; Warren and Averbach, 1950; Wilson, 1962; and Guérin et al., 1986); and crystal shapes (Wilson, 1949). Such analysis can also be used to estimate the determination of residual stress and lattice defects (Warren and Averbach, 1950; Wilson, 1963). In such studies, a detailed analysis of the diffraction distribution is required and consequently adjustment of intensity values must be carried out, as they are affected by systematic errors in the measuring apparatus (for detailed description, see Klug and Alexander, 1974 and Wilson 1967).
Quantitative Determination by X-Ray Diffractometry of Calcium Sulfate and Calcium Carbonate in Airborne Dusts
Authors: Nakamura Toshihiro 
Published: January 2013

AbstractA quantitative simultaneous determination method by X-ray powder diffractometry is described for calcium sulfate and calcium carbonate in airborne dusts. In order to eliminate the mutual interference among diffraction peaks, and to avoid the presence of the hydration isomers of calcium sulfate, dust samples were heated at 350°C for 2 h. To reduce the errors due to the difference-in crystallinity between the standard materials and the samples, the synthesized calcium sulfate anhydrate (anhydrite) was heated to such an extent that the half-width of the 002,020 peak was identical with that of the anhydrite in pretreated dust samples. Standard calcium carbonate (calcite) was ground until the half-width and the orientation index of the 104 peak of calcite was identical with that of the calcite in dust samples. Linear calibration curves were obtained throughout the range of 0 ∼ 30 wt% for anhydrite and the range of 0 ∼ 10 wt% for calcite, respectively. The determination limits were 0.2 wt% for anhydrite and 0.3 wt% for calcite. Relative standard deviations were 3.4 % for 8.0 wt% of anhydrite and 1.8% for 5.4 wt% of calcite. The present method is applicable to determination of calcium sulfate and calcium carbonate in actual dust samples.
Standard X-Ray Diffraction Powder Patterns of Fourteen Ceramic Phases
Authors: Wong-Ng Winnie , McMurdie Howard F. , Paretzkin Boris , Hubbard Camden R. , Dragoo Alan L. 
Published: January 2013

The following fourteen reference patterns of carbide, nitride, telluride, and oxide ceramics are reported. Included in the fourteen reference patterns are data for three high Tc superconducting oxide related phases (Ba2CuO3, CuSrO2, and Ba2Cu3YO6). The general methods of producing these X-ray powder diffraction reference patterns are described in this journal, Vol. 1, No. 1, pg. 40 (1986).Samples were mixed with one or two internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2θ values for these internal standards are specified in the methods described (ibid.). Data were measured with a computer controlled diffractometer. The POWDER-PATTERN system of computer programs was used to locate peak positions, to calibrate the patterns, and to perform variable indexing and least-squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.
New X-Ray Powder Data for Gorceixite, BaAl3(PO4)2(OH)5·H2O, an Evaluation of d-Spacings and Intensities, Pseudosymmetry and Its Influence on the Figure of Merit
Authors: Blanchard Frank N. 
Published: January 2013

AbstractNew powder and crystallographic data for gorceixite, a mineral of the crandallite subgroup of the alunite group, are reported and compared with current Powder Data File (PDF) patterns and with calculated patterns. Both d-spacings and intensities have been evaluated, and the results indicate a significant improvement over existing patterns. Indexing of the reflections is given for the true monoclinic symmetry, Cm (8), the pseudorhombohedral symmetry, (166) (to compare with structurally analogous minerals), and the pseudocubic symmetry, Fm3m (225). Because of the strong pseudosymmetry, the overall figure of merit is lower than would be the case for indexing in one of the pseudospace groups.