Standard X-Ray Diffraction Powder Patterns from the JCPDS Research Associateship

1986 ◽  
Vol 1 (2) ◽  
pp. 64-77 ◽  
Author(s):  
Howard F. McMurdie ◽  
Marlene C. Morris ◽  
Eloise H. Evans ◽  
Boris Paretzkin ◽  
Winnie Wong-Ng ◽  
...  
Keyword(s):  
Computer Program ◽  
Least Squares ◽  
Internal Consistency ◽  
Computer Programs ◽  
National Bureau ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Cell Refinement ◽  
Computer Controlled

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.

Standard X-Ray Diffraction Powder Patterns from the JCPDS Research Associateship

1986 ◽  
Vol 1 (4) ◽  
pp. 334-345 ◽  
Author(s):  
Howard F. McMurdie ◽  
Marlene C. Morris ◽  
Eloise H. Evans ◽  
Boris Paretzkin ◽  
Winnie Wong-Ng ◽  
...  
Keyword(s):  
Computer Program ◽  
Least Squares ◽  
Internal Consistency ◽  
Computer Programs ◽  
National Bureau ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Cell Refinement ◽  
Computer Controlled

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.

Standard X-Ray Diffraction Powder Patterns from The JCPDS Research Associateship

1987 ◽  
Vol 2 (1) ◽  
pp. 41-52 ◽  
Author(s):  
Howard F. McMurdie ◽  
Marlene C. Morris ◽  
Eloise H. Evans ◽  
Boris Paretzkin ◽  
Winnie Wong-Ng ◽  
...  
Keyword(s):  
Computer Program ◽  
Least Squares ◽  
Internal Consistency ◽  
Computer Programs ◽  
National Bureau ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Cell Refinement ◽  
Computer Controlled

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.

Standard X-Ray Diffraction Powder Patterns from The JCPDS Research Associateship

1986 ◽  
Vol 1 (3) ◽  
pp. 265-275 ◽  
Author(s):  
Howard F. McMurdie ◽  
Marlene C. Morris ◽  
Eloise H. Evans ◽  
Boris Paretzkin ◽  
Winnie Wong-Ng ◽  
...  
Keyword(s):  
Least Squares ◽  
Computer Programs ◽  
National Bureau ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Cell Refinement ◽  
Computer Controlled

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.

Standard X-Ray Diffraction Powder Patterns of Fourteen Ceramic Phases

1988 ◽  
Vol 3 (2) ◽  
pp. 113-121 ◽  
Author(s):  
Winnie Wong-Ng ◽  
Howard F. McMurdie ◽  
Boris Paretzkin ◽  
Camden R. Hubbard ◽  
Alan L. Dragoo
Keyword(s):  
Computer Program ◽  
Least Squares ◽  
Internal Consistency ◽  
Powder Diffraction ◽  
Oxide Ceramics ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Cell Refinement ◽  
Computer Controlled

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.

Standard X-Ray Diffraction Powder Patterns of Fifteen Ceramic Phases

1988 ◽  
Vol 3 (1) ◽  
pp. 47-56 ◽  
Author(s):  
Winnie Wong-Ng ◽  
Howard F. McMurdie ◽  
Boris Paretzkin ◽  
Yuming Zhang ◽  
Camden R. Hubbard ◽  
...  
Keyword(s):  
X Ray Diffraction ◽  
Material Synthesis ◽  
Silicone Grease ◽  
Internal Standards ◽  
X Ray ◽  
Powder Samples ◽  
Standard Powder ◽  
Cell Refinement ◽  
Computer Controlled ◽  
Mesh Sieve

AbstractFifteen reference patterns of oxides, nitrides, borides, carbides, silicides, and sulfides are included in this report. 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 indexing and least-squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.Intensities were measured as peak heights above background and were read manually from strip charts. To minimize preferred orientation effects, the powders were passed through a 400 mesh sieve and were mixed with an amorphous diluent material, glass powder. Samples were prepared by side-drifting the mixture into the holder or by dusting a thin layer on a glass slide coated with a thin smear of silicone grease.The support and interest of the ICDD in this project is gratefully acknowledged. The expert guidance of R. Roth of the Ceramics Division on material synthesis and the careful review of the manuscript by S. Block of the Ceramics Division and A. D. Mighell of the Reactor Division are fully appreciated. Acknowledgement is also extended to D. Minor for performing sample analysis by using SEM. In the production of these standard powder patterns, the ability to search NBS CRYSTAL DATA has proven invaluable.

Reference X-Ray Diffraction Powder Patterns of Fifteen Ceramic Phases

1987 ◽  
Vol 2 (4) ◽  
pp. 257-265 ◽  
Author(s):  
Winnie Wong-Ng ◽  
Howard F. McMurdie ◽  
Boris Paretzkin ◽  
Yuming Zhang ◽  
Katherine L. Davis ◽  
...  
Keyword(s):  
Critical Temperature ◽  
Reference Data ◽  
Ceramic Materials ◽  
Oxide Ceramics ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Oxide Phases ◽  
Cell Refinement ◽  
Computer Controlled

Fifteen reference patterns of boride, silicide, selenide, telluride and oxide ceramics are reported. Included in the 15 reference patterns are data for three oxide phases which are related to high critical temperature (Tc) superconducting materials: BaCuO2, BaCuSm2O5 and BaCuYb2O5. Four other patterns are included which represent phases previously not contained in the PDF. The remaining six are major corrections of data already included in the file. Reference data for phases Ba2CuY3O6.8 and Ba2Y3CuO6 appeared in the special July superconductor issue of the Advanced Ceramic Materials, 1987. The general methods of producing these X-ray powder diffraction reference patterns are described in this journal, Vol. 1(1), 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.

Standard X-Ray Diffraction Powder Patterns of Fourteen Ceramic Phases

1988 ◽  
Vol 3 (3) ◽  
pp. 179-187 ◽  
Author(s):  
Winnie Wong-Ng ◽  
Howard F. McMurdie ◽  
Boris Paretzkin ◽  
Madeline A. Kuchinski ◽  
Alan L. Dragoo
Keyword(s):  
Glass Slide ◽  
Oxide Ceramics ◽  
X Ray Diffraction ◽  
Silicone Grease ◽  
Internal Standards ◽  
X Ray ◽  
Thin Smear ◽  
Cell Refinement ◽  
Computer Controlled ◽  
Mesh Sieve

The following fourteen reference patterns of boride, telluride, and oxide ceramics are reported. Included in the fourteen reference patterns are data for six high Tc superconducting oxide and related phases (Ba2CaCu2TI2O8, BaCuEu2O5, BaCuTm2O5, BaCuDy2O5, Ba3.2Cu1.7Y0.8O6.1·xCO2, Sr2Bi2O5). 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 step-scanning 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 method.Intensities were measured as peak heights above background and were read manually from strip charts. To minimize preferred orientation effects, the powders were passed through a 400 mesh sieve and were mixed with an amorphous diluent, silica gel. Sample mounts were prepared by side-drifting and/or by dusting a thin layer of sample on a glass slide coated with a thin smear of silicone grease.

Standard Data for the Identification of Phases By X-Ray Diffraction

1973 ◽  
Vol 17 ◽  
pp. 20-31
Author(s):  
Howard F. McMurdie
Keyword(s):  
Computer Program ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Unit Cell ◽  
National Bureau ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Standard Data

AbstractThe identification of crystalline phases by x-ray diffraction, either by powder or single crystal techniques requires a dependable body of reference data. It is not only necessary to have data on each phase which are accurate and complete, it also is desirable to have data on as wide a range of compounds as possible, and to have the data organized in such a manner as to be readily usable. The outstanding compilations which approach these goals are the Powder Diffraction File and Crystal Data.The Powder Diffraction File, published by the Joint Committee on Powder Diffraction Standards has data covering about 22,500 phases, both organic and inorganic. These data are of various degrees of accuracy as is indicated by symbols. The File is continuously being improved by the addition of evaluated data from the general literature and by data produced by supporting projects, the principal one being the Joint Committee Associateship at the National Bureau of Standards.To be noted in the File with a star, and to be truly considered standard data a powder pattern must be complete in the sense of including all reflections above the minimum “d” spacing covered, both weak lines and those with large “d” spacings. Since the best test of a pattern is its own internal consistency, the reflections must all have hkl's assigned and must show a good agreement between the spacings observed and those calculated from a refined cell, and they must be consistent with the known space group. This agreement can be best obtained by the use of an internal standard and a computer program. The intensities should be measured by a method which minimizes the effect of crystal orientation.The PDF is provided with search procedure manuals arranged on a scheme of the strongest lines to help in locating data matching that from an unknovm. A computer program for rapid searching is available. A recent development is the inclusion of a “reference intensity” to aid in estimating the quantitative analysis of mixtures.Crystal Data is a compilation now in the third edition made at the National Bureau of Standards and published by the Joint Committee on Powder Diffraction Standards. It contains data on the unit cell parameters of over 24,000 phases. These data are arranged by crystal system and axial ratios to simplify identification of phases from unit cell data obtained from Single crystal cameras.Both of these large compilations are also important reference sources for crystallographic information giving structural information and literature references.

Computer Program for Deconvoluting Powder Diffraction Spectra

1987 ◽  
Vol 2 (3) ◽  
pp. 137-145 ◽  
Author(s):  
K. E. Wiedemann ◽  
J. Unnam ◽  
R. K. Clark
Keyword(s):  
Computer Program ◽  
Least Squares ◽  
Powder Diffraction ◽  
Sum Of Squares ◽  
X Ray Diffraction ◽  
X Ray ◽  
Deconvoluted Spectrum ◽  
Reconstructed Spectrum ◽  
Spectra Deconvolution

AbstractA program is presented that removes broadening from X-ray diffraction spectra. An instrumental spectrum can be used to describe empirically the broadening to be removed, or a Gaussian, Cauchy, or Pearson-VII distribution can be used to analytically describe it. In either case, singlet or doublet forms can be generated. The program returns the deconvoluted spectrum, the reconstructed spectrum, and a sum-of-squares difference between the original and reconstructed spectra. Deconvolution is accomplished using a combination of least-squares, background, and smoothing criteria that minimizes the effect of random counting errors.

Internal Standards for Quantitative X-Ray Phase Analysis: Crystallinity and Solid Solution

1980 ◽  
Vol 24 ◽  
pp. 253-264 ◽  
Author(s):  
G.J. McCarthy ◽  
R.C. Gehringer ◽  
D.K. Smith ◽  
V.M. Injaian ◽  
D.E. Pfoertsch ◽  
...  
Keyword(s):  
Data Collection ◽  
Phase Analysis ◽  
Quantitative Phase Analysis ◽  
Specimen Preparation ◽  
X Ray Diffraction ◽  
Internal Standards ◽  
X Ray ◽  
Software Packages ◽  
Data Collection And Analysis ◽  
Computer Controlled

Quantitative phase analysis by X-ray diffraction (QTXRD) has been an established tool of analytical chemistry for more than four decades. Despite its age, this tool remains ascendant as the only universally applicable method for determining the manner in which elements are combined into crystalline phases in multiphase solids. QTXRD is entering its second renaissance. The first came with the introduction of the counter diffractometer in the late 1940's. The specimen preparation and data collection processes were exacting and tedious, but reasonably accurate analyses could be obtained. The second came with the introduction of computer controlled diffractometers, whose software packages include QTXRD routines, in the late 1970's. With the tedium of data collection and analysis greatly reduced, we can expect even more widespread adoption of this tool in the general analytical laboratory.

Sign in / Sign up

Export Citation Format

Share Document