International Centre for Diffraction Data and American Society for Metals database survey of thermoelectric half-Heusler material systems

2013 ◽  
Vol 28 (1) ◽  
pp. 32-43 ◽  
Author(s):  
Winnie Wong-Ng ◽  
J. Yang
Keyword(s):  
Phase Diagrams ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Materials Selection ◽  
Powder Diffraction File ◽  
X Ray ◽  
Material Systems ◽  
Diffraction Patterns ◽  
American Society ◽  
Related Compounds

Phase diagrams and X-ray powder diffraction patterns provide critical information for thermoelectric (TE) research. We have conducted a survey of phase diagrams and powder diffraction patterns of TE systems in the ASM (American Society for Metals) Metal/Alloy database and ICDD (International Centre for Diffraction Data) PDF (Powder Diffraction File), respectively, for their availability and crystal systems. In this report, we focus on TE materials that have the half-Heusler XYZ structure, and related compounds, based on a set of materials selection rules. We found that among 306 potential XYZ compounds that we have surveyed, 234 have powder diffraction patterns in the PDF, but only 28 have phase diagram information, and 67 do not have any crystallographic information. Among the 234 phases with powder patterns, 84 were reported to have cubic F43m half-Heusler type structure, and the remainder have hexagonal, orthorhombic or other structure types. Some XYZ compounds have both cubic and hexagonal phases. This information will provide the basis for future activities for the improvement of the databases. These activities include filling the missing gaps in both phase equilibria database and the PDF, as well as adding TE and pertinent physical properties to the PDF.

The ICDD/PDF Superconductor SubFile

1997 ◽  
Vol 12 (1) ◽  
pp. 13-15 ◽  
Author(s):  
W. Wong-Ng ◽  
R. L. Snyder ◽  
C. Park ◽  
E. Antipov ◽  
W. F. McClune
Keyword(s):  
Low Temperature ◽  
Phase Diagrams ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Task Group ◽  
Reaction Products ◽  
Powder Diffraction File ◽  
X Ray ◽  
Elemental Substitution ◽  
Diffraction Patterns

The activity of the high Tc task group of the ICDD Ceramic Subcommittee is described. This activity includes the compilation of X-ray powder diffraction patterns of the high Tc superconductors and related phases identified from the International Centre for Diffraction Data/Powder Diffraction File (ICDD/PDF). The coverage of this ICDD/PDF Superconductor SubFile (SC) includes high Tc phases and their structurally related phases, products of elemental substitution in the high Tc phases, phases found in the phase diagrams containing the high Tc phases, as well as potential reaction products with commonly used sample containers, and potential conventional low-temperature (metallic and nonmetallic) superconductors.

On the Preparation of Good Quality X-ray Powder Patterns

1988 ◽  
Vol 32 ◽  
pp. 561-567
Author(s):  
D. B. Sullenger ◽  
J. S. Cantrell ◽  
T. A. Beiter ◽  
D. W. Tomlin
Keyword(s):  
Organic Compounds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Glass Ceramic ◽  
Metal Hydrides ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Diffraction Patterns ◽  
Related Compounds

For several years we have prepared and submitted a variety of quality powder x-ray diffraction patterns to the International Centre for Diffraction Data (ICDD) for inclusion as reference standards in their Powder Diffraction File (PDF). Patterns submitted and/or currently under development include metal hydrides (inorganics), flavanoids and related compounds (organics), organic compounds involved in pollution (e.g., dioxins), explosives (organics and metal organics) and glass-ceramic phases (inorganics).

New X-ray powder diffraction data for two triborates CsB3O5(CBO) and TlB3O5(TBO)

1999 ◽  
Vol 14 (3) ◽  
pp. 234-236 ◽  
Author(s):  
M. Touboul ◽  
N. Pénin ◽  
L. Seguin
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Space Group ◽  
X Ray ◽  
Figures Of Merit ◽  
Diffraction Patterns ◽  
Better Than

Precise X-ray powder diffraction patterns of two isostructural triborates, CsB3O5(CBO) and TlB3O5(TBO), have been collected on a D5000 diffractometer with a primary monochromated beam (λ CuKα1=1.5406 Å). Refinement of indexed reflections in the space group P212121 led to: a=6.201(1) Å, b=8.514(2) Å, c=9.176(2) Å, Z=4, Dx=3.363 for CBO and a=5.2156(4) Å, b=8.2659(6) Å, c=10.2240(9) Å, Z=4, Dx=4.773 for TBO. The Smith–Snyder figures of merit are F30=53.0 (0.0101, 56) for CBO and F30=112.9 (0.0074, 36) for TBO. These values are much better than the previous ones published in Powder Diffraction File.

The ICDD/PDF Coverage of the High Tc Superconductor and Related Compounds in the A-R-Cu-O Systems (A = Ba, Sr and Ca, and R = Lanthanides and Y)

1992 ◽  
Vol 7 (3) ◽  
pp. 125-133 ◽  
Author(s):  
Winnie Wong-Ng
Keyword(s):  
Powder Diffraction ◽  
Cross Correlation ◽  
Reaction Products ◽  
Powder Diffraction File ◽  
High Tc ◽  
X Ray ◽  
High Tc Superconductor ◽  
Different Types ◽  
Diffraction Patterns ◽  
Related Compounds

AbstractA compilation has been made of the X-ray powder diffraction patterns of the high Tc superconductor and related phases in the systems of Ba-R-Cu-O, Sr-R-Cu-O and Ca-R-Cu-O, where R = yttrium and lanthanides. In addition to the patterns of compounds found in these systems, other related compounds included are cation substitution products of the high Tc phases of Ba2RCu2O6+x, potential reaction products with different types of sample containers, and selected thin-film substrates. The International Centre for Diffraction Data/Powder Diffraction file (ICDD/PDF) coverage includes Sets 1 to 41. A cross correlation of these phases with those reported in Phase Diagrams For Ceramists (PDFC), has also been completed. Results of these efforts are tabulated.

X-ray diffraction data for two new calcium uranium (VI) hydrates

1997 ◽  
Vol 12 (2) ◽  
pp. 81-86 ◽  
Author(s):  
J. M. S. Skakle ◽  
L. P. Moroni ◽  
F. P. Glasser
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Orthorhombic Unit Cell ◽  
Powder Diffraction File ◽  
X Ray ◽  
Diffraction Patterns

The X-ray powder diffraction patterns for two new synthetic calcium uranium (VI) silicate hydrate phases are reported. Ca1.5U6(OH)7O16·7H2O is orthorhombic, space group P*a*, with unit cell a=13.8949(14), b=12.0776(12), c=15.228(3) Å. The structure appears to be related to that of becquerelite. Ca2(UO2)2(Si2O5)3·10H2O was also indexed on an orthorhombic unit cell, a=12.075(3), b=15.406(6), c=26.043(6) Å. The Powder Diffraction File coverage of uranium-containing minerals which could, on the basis of their chemical formula, form in U-containing cements is also reviewed.

New X-ray powder diffraction data for trilithium octaoxodihydroxopentaborate Li3B5O8(OH)2

1993 ◽  
Vol 8 (3) ◽  
pp. 162-163 ◽  
Author(s):  
M. Touboul ◽  
E. Bétourné
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Figure Of Merit ◽  
Internal Standard ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Space Group ◽  
X Ray ◽  
Tetragonal Form ◽  
Diffraction Patterns

Precise X-ray powder diffraction patterns for the tetragonal form of Li3B5O8(OH)2 were obtained using a Huber camera; photographs were taken at 22 °C with CuKα1 radiation (λ =1.5406 Å) and with Si as internal standard (a = 5.4308 Å). Refinements of indexed reflections yielded the following parameters: a = 6.8455(4)Å, c = 14.551(1)Å, space group P41212, Z = 4, Dx = 2.31, and Dm = 2.28 g/cm3. The Smith–Snyder figure of merit of F30 = 97(O.OO7,45) compares to that of F30 = 2.6(0.206,57) reported for the existing pattern in the Powder Diffraction File (34-1070).

The JCPDS Data Base - Present and future

1982 ◽  
Vol 26 ◽  
pp. 87-88 ◽  
Author(s):  
Winnie Wong-Ng ◽  
Mark Holomany ◽  
W. Frank McClune ◽  
Camden R. Hubbard
Keyword(s):  
Data Base ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Scientific Data ◽  
National Bureau ◽  
X Ray Diffraction ◽  
Data Bases ◽  
Powder Diffraction File ◽  
X Ray ◽  
Diffraction Patterns

The Powder Diffraction File (PDF), published by the JCPDS-International Centre for Diffraction Data, is one of the most widely used scientific data bases. It currently consists of about 40,000 x-ray diffraction patterns, organized into 32 sets and 5 subfiles: metals and alloys, minerals, common phases, forensic patterns, and those from the National Bureau of Standards (NBS), New patterns are being added to the PDF at a rate of 2,000 patterns per year. The sources of these patterns are the literature, private contributions, grants in-aid projects, and the JCPDS Associateship at the NBS.

X-ray for the superconducting phase TIBa2Ca2Cu3O9−δ diffraction data

1994 ◽  
Vol 9 (3) ◽  
pp. 200-201 ◽  
Author(s):  
Michael O. Eatough ◽  
Terry L. Aselage
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Superconducting Phase ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
X Ray ◽  
Tetragonal Unit Cell ◽  
Cell Refinement ◽  
Diffraction Patterns

Accurate powder diffraction data for the superconducting phase TlBa2Ca2Cu3O9−δ have been obtained. This phase crystallizes in a tetragonal unit cell, with space group P4/mmm. Cell refinement of our material resulted in a tetragonal unit cell with a=3.8453(8)Å and c = 15.909(4)Å. These diffraction data improve on data currently present in the powder diffraction file. Our experimental data also agree with calculated diffraction patterns obtained from published atom positions.

Evaluation of Reference X-ray Diffraction Patterns in the ICDD Powder Diffraction File

1990 ◽  
Vol 34 ◽  
pp. 369-376
Author(s):  
G. J. McCarthy ◽  
J. M. Holzer ◽  
W. M. Syvinski ◽  
K. J. Martin ◽  
R. G. Garvey
Keyword(s):  
Powder Diffraction ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
Cd Rom ◽  
X Ray ◽  
Binary Oxides ◽  
Diffraction Patterns ◽  
Input Format ◽  
Good Agreement

AbstractProcedures and tools for evaluation of reference x-ray powder patterns in the JCPDSICDD Powder Diffraction File are illustrated by a review of air-stable binary oxides. The reference patterns are evaluated using an available microcomputer version of the NBS*A1DS83 editorial program and PDF patterns retrieved directly from the CD-ROM in the program's input format. The patterns are compared to calculated and experimental diffractograms. The majority of the oxide patterns have been found to be in good agreement with the calculated and observed diffractograms, but are often missing some weak reflections routinely observed with a modern diffractometer. These weak reflections are added to the PDF pattern. For the remainder of the phases, patterns are redetermined.

The X-Ray Powder Diffraction Patterns and Crystal Structure for Al2M3Y(M=Cu, Ni)

2014 ◽  
Vol 950 ◽  
pp. 48-52
Author(s):  
De Gui Li ◽  
Ming Qin ◽  
Liu Qing Liang ◽  
Zhao Lu ◽  
Shu Hui Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Hexagonal Structure ◽  
Argon Atmosphere ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Arc Melting ◽  
Diffraction Patterns

The Al2M3Y(M=Cu, Ni) compound was synthesized by arc melting under argon atmosphere. The high-quality powder X-ray diffraction data of Al2M3Y have been presented. The refinement of the X-ray diffraction patterns for the Al2M3Y compound show that the Al2M3Y has hexagonal structure, space groupP6/mmm(No.191), with a = b = 5.1618(2) Å, c = 4.1434(1) Å,V= 95.6 Å3,Z= 1,ڑx= 5.7922 g/cm3,F30= 155.5(0.0057, 34), RIR = 2.31 for Al2Cu3Y, and with a = b = 5.0399(1) Å, c = 4.0726(1) Å,V= 89.59 Å3,Z= 1,ڑx= 5.9118 g/cm3,F30= 135.7(0.0072, 30), RIR = 2.54 for Al2Ni3Y.

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