A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2.

Journal article

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.

Authors: Heaton, R; Brookes, R; Madden, P; Salanne, M; Simon, C

• Publication status: Published
• Journal: journal of physical chemistry. B
• Volume: 110
• Issue: 23
• Pages: 11454-11460
• Publication date: 2006-06-01
• DOI: 10.1021/jp061000+
• EISSN: 1520-5207
• ISSN: 1520-6106
• Language: English