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Powder Diffraction Pattern Simulation and Analysis

  • James K. Steele (a1) and Ronald R. Biederman (a2)

Extract

The graphics capability and speed available in modern personal computers has encouraged an increase in the use of a direct pattern comparison approach to the analysis of x-ray and electron diffraction patterns. Several researchers over the past 30 years have presented programs and algorithms which calculate and display powder patterns for xray diffraction. These programs originally required a main frame computer which was expensive and generally not available to all researchers. With the recent advances in the speed of personal computers, language compilers, and high resoultion graphics, expecially within the past 5 years, real time calculations and display of calculated patterns is becoming widely available. The power of this approach will be demonstrated through the use of an IBM compatable personal computer code developed by the authors.

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References

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1. Smith, D.K., “A FORTRAN Program for Calculating X-Ray Powder Diffraction Patterns,” Lawrence Radiation Laboratory, Livermore, California, UCRL-7196, (1963).
2. Jietschko, W. and Parthe, E., “A FORTRAN IV Program for the Intensity Calculation of Powder Patterns,” University of Pennsylvania, The School of Metallurgical Engineering, Philadelphia, Pa. (1965).
3. Jahanbagloo, I.C. and Zoltai, Tibor, “Calculated X-Ray Powder Patterns,” University of Minnesota Department of Geology and Geophysics, Minneapolis, Mn (1966).
4. Smith, D.K and Gorter, Syb, “Powder Diffraction Program Information 1990 Program List,” J. Appl. Cryst., Vol 24, (1991).
5. Cullity, B.D.. “Elements of X-ray Diffraction,” 2nd Edition, Addison Wesley, (1978).
6. Warren, B.E., “X-ray Diffraction,” Addison Wesley, (1969).
7. M.F.C., Ladd and Palmer, R.A., “Structure Determination by X-ray Crystallography,” 2nd Edition, Plenum Press, (1985).
8. Steele, J.K., Biederman, R.R., “Computer-Aided Prediction and Analysis of Electron and X-ray Diffraction Patterns,” Materials Characterization 27:213221, (1991).
9. JCPDS Inorganic & Organic Powder Diffraction Files, International Centre for Diffraction Data, 1601 Park Lane, Swarthmore, Pennsylvania, 19081, (updated yearly).
10. P. Villars, Clavert, L.D., “Pearson's Handbook of Crystallographic Data for Intermetallic Phases,” 2nd Edition, ASM International, (1991).
11. “International Tables for X-ray Crystallography,” Volumes I & II, Kynoch Press, (1952).

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