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Calculation of elastic constants of TCNQ crystals using atom-atom potentials

โœ Scribed by Karl-Heinz Brose; Craig J. Eckhardt

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
524 KB
Volume
125
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Harmonic lattice dynamics is used to calculate the sound velocities in crystalline 7,7,8,8-tetracyanoquinodimethane at T = 0 K and zero pressure. The intermolecular potential energy is defined by the exp-6-l atom-atom summation method. This potential reproduces the observed crystal structure satisfactorily. The elastic constants are obtained by fitting to the sound velocities using an iterative optimization technique which is suggested to be preferable to traditional derivations.

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