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Calculation of thermodynamic properties of Cu and Ag using a self‐consistent statistical method
Author(s) -
Karasevskii A. I.,
Lubashenko V. V.
Publication year - 2004
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.200302001
Subject(s) - bulk modulus , thermodynamics , specific heat , morse potential , lattice constant , interatomic potential , statistical weight , lattice (music) , constant (computer programming) , chemistry , thermodynamic integration , simple (philosophy) , gibbs free energy , modulus , materials science , condensed matter physics , molecular dynamics , physics , computational chemistry , atomic physics , quantum mechanics , philosophy , epistemology , computer science , diffraction , acoustics , composite material , programming language
The thermal properties of the simple fcc metals Cu and Ag are investigated within a self‐consistent statistical approach. The method is based on a variation procedure calculating a parameter of the quasi‐elastic bond of neighboring atoms. The effective interionic interaction is approximated by the Morse pair potential fitting the experimental values for the lattice constant and the bulk modulus. The electronic contribution to the free energy is estimated within the free‐electron approximation. For both Cu and Ag we compute the temperature dependence of the interatomic distance, the specific heat at constant pressure, and the bulk modulus, and the equation of state at 293 K. Good agreement with experimental data is observed. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)