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Cellular density functional theory of the heat of formation of disordered simple alloys
Author(s) -
González D. J.,
Alonso J. A.,
Iñiguez M. P.
Publication year - 1982
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.2221140224
Subject(s) - formalism (music) , density functional theory , spheres , materials science , thermodynamics , atomic radius , simple (philosophy) , computation , chemistry , chemical physics , physics , computational chemistry , quantum mechanics , mathematics , art , musical , algorithm , astronomy , visual arts , philosophy , epistemology
A cellular model is used to calculate the heat of formation in disordered solid Mg x Ca 1— x alloys. The computations of the electron density and the energy are performed by the density functional formalism. The influence of the cell‐partitioning is analyzed. Neutral atomic spheres are the most convenient type of atomic cells for completely disordered alloys because an optimum number of physically satisfactory matching conditions can be imposed at the surface of the neutral atomic cells.