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Liquid Metal Pair‐Correlation Functions from Empirical Pair Potentials
Author(s) -
McGurn A. R.,
Esterling D. M.
Publication year - 1981
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.2221050103
Subject(s) - pair potential , metal , discriminator , correlation , function (biology) , chemistry , correlation function (quantum field theory) , thermodynamics , radial distribution function , condensed matter physics , physics , atomic physics , molecular physics , materials science , mathematics , computational chemistry , quantum mechanics , optics , geometry , molecular dynamics , evolutionary biology , detector , biology , dielectric , organic chemistry
The pair‐correlation functions of liquid Fe, Cu, Ag, Au, and V are calculated from empirically determined potentials obtained from the solid state of these substances. The calculations use Percus‐Yevick theory, and comparison is made between the results using the empirical potentials obtained by Esterling‐Swaroop and those of Johnson and Wilson. Reasonable agreement with the experimentally determined pair‐correlation functions is obtained for Fe, Cu, and Ag with both sets of potentials. However, the results for Au and V with the Esterling‐Swaroop potentials are not satisfactory. It is noted independent evidence suggests that the pair potential approximation is inadequate for these two metals. In addition, the pair‐correlation function serves as a discriminator between two pair potentials for iron derived from the same phonon data.