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First‐Principles Calculation of the Lattice Dynamics of the Co 0.92 Fe 0.08 Alloy
Author(s) -
Shyam R.,
Upadhyaya S. C.,
Upadhyaya J. C.
Publication year - 1990
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.2221610211
Subject(s) - debye model , alloy , phonon , lattice constant , force constant , lattice (music) , debye , condensed matter physics , materials science , thermodynamics , transition metal , dispersion (optics) , ab initio , metal , ab initio quantum chemistry methods , chemistry , physics , molecule , metallurgy , quantum mechanics , organic chemistry , diffraction , acoustics , biochemistry , catalysis
First principles calculation of the lattice dynamics of the f.c.c. Co 0.92 Fe 0.08 alloy is done by applying the transition metal model potential of Animalu. The ab initio radial and tangential force constants are calculated upto 10th nearest neighbours for pure Co and Fe at the lattice constant of the f.c.c. alloy. Next concentration averages of the force constants and masses of Co and Fe are used to compute the phonon frequencies of the Co 0.92 Fe 0.08 alloy. A reasonably good agreement is found between the computed and experimental dispersion results. Phonon density of states, specific heat, Debye temperature, and elastic constants are also computed and the results are compared with available calculations of others.