XRAYL: a program for producing idealized powder diffraction line profiles from overlapped powder patterns
- Sandia National Labs., Albuquerque, NM (United States)
- Maryland Univ., College Park, MD (United States)
The X-ray diffraction patterns of samples of polycrystalline materials are used to identify and characterize phases. Very often the total (or composite) profile consists of a series of overlapping profiles. In many applications it is necessary to separate the component profiles from the total profile. (In this document the terms {ital profile, line}, and {ital peak} are used interchangeably to represent these features of X-ray or neutron diffraction patterns.) A computer program, XRAYL, first developed in the 1980s and subsequently enlarged and improved, allows the fitting of analytical functions to powder diffraction lines. The fitting process produces parameters of chosen profile functions, diffraction line by diffraction line. The resulting function parameters may then be used to generate ``idealized`` powder diffraction lines as counts at steps in 2{Omega}. The generated lines are effectively free of statistical noise and contributions from overlapping lines. Each separated line extends to background on both sides of the generated profile. XRAYL may, therefore, be used in X-ray powder diffraction profile analysis as a preprocessor program that is, separating peaks and feeding the ``resolved`` data to subsequent analysis programs. This self- contained document includes: (1) a description of the fitting functions coded into XRAYL, (2) an outline of the least-squares algorithm used in fitting the profile function, (3) the file formats and contents utilized by the computer code, (4) the user options and their presentation requirements for execution of the program, (5) an example of input and output for a test case, and (6) source code listings on a diskette.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Assistant Secretary for Energy Efficiency and Renewable Energy, Washington, DC (United States)
- DOE Contract Number:
- AC05-96OR22464; AC04-94AL85000
- OSTI ID:
- 453920
- Report Number(s):
- ORNL/TM-13272; ON: DE97050348
- Resource Relation:
- Other Information: DN: Report includes 2 diskettes designed to run on IBM PC or compatible equipment.; PBD: Sep 1996
- Country of Publication:
- United States
- Language:
- English
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