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Born Model Calculations of the Properties of the Alkali Azides I. Cohesive Energies, Lattice Parameters, and Specific Volumes
Author(s) -
Danemar Å.,
Royce B. S. H.,
Welch D. O.
Publication year - 1975
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.2220700227
Subject(s) - alkali metal , tetragonal crystal system , lattice (music) , azide , lattice energy , chemistry , computational chemistry , materials science , thermodynamics , crystal structure , crystallography , physics , organic chemistry , acoustics
Calculations have been performed in which potentials developed for Born model calculations of the defect properties of KN 3 have been used to evaluate the cohesive energies of the alkali azides, KN 3 , NaN 3 , RbN 3 , and CsN 3 . The stability of the lattices under small deformations about the experimental values of the lattice parameters has also been studied. Three forms for the azide repulsive potential are employed all of which give reasonable agreement with experiment for the body centered tetragonal structures but only one of which provides agreement across the series of alkali azides. Comparisons are made to previous calculations.