Computer program for the simulation of solid solutions [electronic resource].
- Oak Ridge, Tenn. : Oak Ridge National Laboratory, 1976.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Additional Creators:
- Oak Ridge National Laboratory
United States. Department of Energy. Office of Scientific and Technical Information
- This report describes a computer program which rearranges the atoms on a lattice containing 12,075 sites until the populations in a set of 18 shells are in agreement with those calculated from x-ray measurements. To improve the accuracy, eight independent runs are made. Because of the large amount of computation involved, considerable effort went into selecting an efficient algorithm and constructing the program for the most efficient execution. The output consists of a model showing the atoms that have been moved from their initial position; the output also gives shell populations (including error estimates). Also, the intensity is calculated for both the x-ray data and the model. Finally, various structural features for the model are determined and compared with the same features in the initial random model. The program is written for the face-centered cubic lattice, but its conversion for modeling the body-centered cubic lattice would not be difficult. (auth)
- Published through SciTech Connect.
Williams, R. O.
- Funding Information:
View MARC record | catkey: 14460851