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Born Model Calculations of the Properties of the Alkali Azides. II. Azide Librational Frequencies and Elastic Moduli
Author(s) -
Welch D. O.,
Danemar Å.,
Royce B. S. H.
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.2220710116
Subject(s) - azide , moduli , alkali metal , ion , ionic bonding , tetragonal crystal system , lattice (music) , chemistry , computational chemistry , materials science , physics , crystallography , crystal structure , quantum mechanics , organic chemistry , acoustics
Second derivatives of the lattice potential energy, derived on the basis of a Born model of cohesion that has been modified to account for ionic asphericity, have been examined by calculating zero wavenumber azide librational mode frequencies and two elastic moduli for the tetragonal alkali azides. Comparison of the results with experimental data favors a dispherical representation of the closed‐shell repulsive character of azide ions over ellipsoidal representations.