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On the Determination of Interaction Parameters from Correlations in Binary Alloys
Author(s) -
Maysenhölder W.
Publication year - 1987
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.2221390207
Subject(s) - binary number , statistical physics , inverse , monte carlo method , statistical mechanics , nonlinear system , mathematics , physics , statistics , quantum mechanics , geometry , arithmetic
The determination of interaction parameters from correlation functions in binary alloys is discussed by means of high‐temperature expansions for the correlations. The inherent nonlinearity of this „inverse problem” of statistical mechanics leading to non‐unique solutions is emphasized. The formulation includes pair and triplet interactions. Some results of a specific „inverse Monte Carlo calculation” are criticized. The paper provides a collection of formulae, especially for probabilities and correlations, which should prove useful for clarifying the subject.