1. A First-Principles Description of Liquid BeF2 and Its Mixtures with LiF: 1. Potential Development and Pure BeF
- Author
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Heaton, Robert, Brooks, Richard, Madden, Paul, Salanne, Mathieu, Simon, Christian, Turq, Pierre, Chemistry Department, University of Edinburgh, Liquides Ioniques et Interfaces Chargées (LI2C), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
molten salts ,Physics::Atomic and Molecular Clusters ,beryllium fluoride ,[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] ,lithium fluoride ,polarizable model - Abstract
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.
- Published
- 2006
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