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Determination of local atomic configurations for binary substitutional alloys
Author(s) -
Epperson J. E.
Publication year - 1979
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188987901267x
Subject(s) - binary number , consistency (knowledge bases) , k nearest neighbors algorithm , atom (system on chip) , set (abstract data type) , coordination number , range (aeronautics) , shell (structure) , standard deviation , yield (engineering) , chemistry , materials science , thermodynamics , statistical physics , mathematics , physics , computer science , geometry , statistics , ion , arithmetic , organic chemistry , artificial intelligence , programming language , composite material , embedded system
A method is described whereby the complete distribution of first‐nearest‐neighbor atomic configurations can be determined from experimental short‐range order coefficients for binary substitutional f.c.c. alloys. The process involves the computer simulation of the structure represented by the experimental α i by a Gehlen–Cohen‐type procedure, followed by the classification of each atom of a given species in the model as one of the 144 crystallographically distinct nearest‐neighbor types. These simulation and searching procedures are then used to demonstrate the consistency of the information one can expect to obtain from a given set of α i by `close fitting' to different numbers of coordination shells. It is shown, for example, that a six‐shell close fit to a selected set of α i can yield a solution with a mean relative deviation of about five per cent for the nearest‐neighbor configuration concentrations.