Abstract
The pairwise-interaction model for molecular alloys has been improved by using all-atom potential functions. Both descriptions have been correlated under a more general approach, the mean-field. Expressions for the excess internal energy have been obtained. Two sources of non-thermodynamical regularity arose: the differences in the geometry and chemical nature of the molecules and the non-transferability of the interaction potentials from pure components to alloys. The p-dichlorobenzene (1,4-C6H4Cl2)/p-dibromobenzene (1,4-C6H4Br2) molecular system has been used to illustrate the theoretical treatments. © 2003 Elsevier Science Ltd. All rights reserved.
Original language | English |
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Pages (from-to) | 827-832 |
Journal | Journal of Physics and Chemistry of Solids |
Volume | 64 |
DOIs | |
Publication status | Published - 1 May 2003 |
Keywords
- A. Mixed crystals
- C. Lattice energy
- D. Thermodynamic properties