skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Computer program for the simulation of solid solutions

Abstract

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)

Authors:
Publication Date:
Research Org.:
Oak Ridge National Lab., TN (USA)
OSTI Identifier:
7277023
Report Number(s):
ORNL-5140
DOE Contract Number:  
W-7405-ENG-26
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL LATTICES; SIMULATION; SOLID SOLUTIONS; COMPUTER CODES; CUBIC LATTICES; FCC LATTICES; X-RAY DIFFRACTION; COHERENT SCATTERING; CRYSTAL STRUCTURE; DIFFRACTION; DISPERSIONS; MIXTURES; SCATTERING; SOLUTIONS; 360102* - Metals & Alloys- Structure & Phase Studies

Citation Formats

Williams, R. O. Computer program for the simulation of solid solutions. United States: N. p., 1976. Web. doi:10.2172/7277023.
Williams, R. O. Computer program for the simulation of solid solutions. United States. https://doi.org/10.2172/7277023
Williams, R. O. Sat . "Computer program for the simulation of solid solutions". United States. https://doi.org/10.2172/7277023. https://www.osti.gov/servlets/purl/7277023.
@article{osti_7277023,
title = {Computer program for the simulation of solid solutions},
author = {Williams, R. O.},
abstractNote = {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)},
doi = {10.2172/7277023},
url = {https://www.osti.gov/biblio/7277023}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1976},
month = {5}
}