Test data for the calculation of powder paterns for intermetallic phases

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Powder diffraction patterns are often calculated from structural parameters to assist in the identification of materials. To ensure that powder pattern calculations are correct, it is useful to have data to test the computer program doing the calculations. this paper contains test data for each of the crystallographic point groups and 63 of the 230 space groups. An important feature of the data is that many tests involve two high-symmetry structures (sodium and magnesium) that are set in successively lower-symmetry space groups. Thus, the calculated powder intensities for sodium, for example, are identical whatever the setting is. Though the data ... continued below

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13 p.

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Calvert, L.D.; Mueller, M.H.; Wallace, P.L.; Huang, J.A.; Kaduk, J.A.; Dann, J.N. et al. September 1, 1996.

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Description

Powder diffraction patterns are often calculated from structural parameters to assist in the identification of materials. To ensure that powder pattern calculations are correct, it is useful to have data to test the computer program doing the calculations. this paper contains test data for each of the crystallographic point groups and 63 of the 230 space groups. An important feature of the data is that many tests involve two high-symmetry structures (sodium and magnesium) that are set in successively lower-symmetry space groups. Thus, the calculated powder intensities for sodium, for example, are identical whatever the setting is. Though the data were chosen to be especially useful for the calculation of the powder patterns of metals and intermetallic compounds, the data have wider utility.

Physical Description

13 p.

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OSTI as DE96014217

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  • 45. annual Denver x-ray conference and powder diffraction satellite meeting of the 17th congress of the International Union of Crystallography, Denver, CO (United States), 3-8 Aug 1996

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  • Other: DE96014217
  • Report No.: LA-UR--96-2547
  • Report No.: CONF-9608131--1
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 379053
  • Archival Resource Key: ark:/67531/metadc675154

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  • September 1, 1996

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  • July 25, 2015, 2:20 a.m.

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  • April 21, 2016, 10:09 p.m.

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Calvert, L.D.; Mueller, M.H.; Wallace, P.L.; Huang, J.A.; Kaduk, J.A.; Dann, J.N. et al. Test data for the calculation of powder paterns for intermetallic phases, article, September 1, 1996; New Mexico. (digital.library.unt.edu/ark:/67531/metadc675154/: accessed September 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.