Density functional theory for hard spherocylinders: phase transitions in the bulk and in the presence of external fields

Authors
Citation
H. Graf et H. Lowen, Density functional theory for hard spherocylinders: phase transitions in the bulk and in the presence of external fields, J PHYS-COND, 11(6), 1999, pp. 1435-1452
Citations number
57
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
6
Year of publication
1999
Pages
1435 - 1452
Database
ISI
SICI code
0953-8984(19990215)11:6<1435:DFTFHS>2.0.ZU;2-H
Abstract
The phase behaviour of hard spherocylinders is calculated using the classic al density functional theory of freezing. In particular, we construct a mod ified weighted-density approximation and calculate the bulk phase diagram. While the stability regime of the isotropic, nematic and smectic-A phases i s in reasonable agreement with computer simulation data, the theory fails t o describe the correct stability of the crystalline phases. Furthermore, we investigate the phase behaviour in an external held coupling to the orient ational degrees of freedom. As a result, bulk phases which have the same tr anslational symmetry but a different orientational symmetry can be transfor med continuously into each other above a critical strength of the external field.