A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2.
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.
Heaton
Robert J
RJ
Chemistry Department, University of Edinburgh, Edinburgh EH9 3JJ, UK.
Brookes
Richard
R
Madden
Paul A
PA
Salanne
Mathieu
M
Simon
Christian
C
Turq
Pierre
P