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Deformation degree estimators for several basic structural units in numerically simulated materials
Author(s) -
Bergmanski G.,
Bialoskórski M.,
Rybicki J.,
Feliziani S.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200460372
Subject(s) - estimator , deformation (meteorology) , degree (music) , polyhedron , monte carlo method , range (aeronautics) , statistical physics , series (stratigraphy) , function (biology) , computer science , mathematics , materials science , physics , statistics , geometry , geology , paleontology , evolutionary biology , acoustics , composite material , biology
In the paper we introduce several deformation degree estimators for a series of basic structural units, CA n (C – cation, A – anion), often encountered in numerically simulated solids. We apply Monte Carlo simulations to calculate the distributions of the estimators' values in the function of the polyhedra deformation degree. The obtained model results provide reference data that may be useful for quantitative analysis of short range correlations in materials' structures obtained with the aid of computer simulations, e.g. Molecular Dynamics. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)