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Article Dans Une Revue Journal of Physical Chemistry B Année : 2006

A First-Principles Description of Liquid BeF2 and Its Mixtures with LiF: 1. Potential Development and Pure BeF

Robert J. Heaton
  • Fonction : Auteur
Richard Brooks
  • Fonction : Auteur
Mathieu Salanne
Christian Simon
  • Fonction : Auteur
  • PersonId : 842244

Résumé

The construction of an interaction potential for BeF2 and its mixtures with LiF on a purely first-principles basis is described. The quality of the representation of the forces on the ions obtained from ab initio electronic structure calculations by various potentials, which include many-body interaction effects to different extents, are considered. The predictions of the properties of pure BeF2 obtained in simulations with a polarizable potential are then compared with experimental values. In the subsequent paper, a more extensive comparison of the predicted properties of LiF-BeF2 mixtures with experiment is considered.

Dates et versions

hal-00169160 , version 1 (31-08-2007)

Identifiants

Citer

Robert J. Heaton, Richard Brooks, Paul A. Madden, Mathieu Salanne, Christian Simon, et al.. A First-Principles Description of Liquid BeF2 and Its Mixtures with LiF: 1. Potential Development and Pure BeF. Journal of Physical Chemistry B, 2006, 110, pp.11454-11460. ⟨10.1021/jp061000+⟩. ⟨hal-00169160⟩
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