From all-atom vision to molecular pairwise-interactions: The mean-field approach in molecular alloys

A. Marbeuf, Ll Casas, E. Estop, D. Mikälitchenko

Research output: Contribution to journalArticleResearchpeer-review

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 languageEnglish
Pages (from-to)827-832
JournalJournal of Physics and Chemistry of Solids
Volume64
DOIs
Publication statusPublished - 1 May 2003

Keywords

  • A. Mixed crystals
  • C. Lattice energy
  • D. Thermodynamic properties

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