A first-principles description of liquid BeF2 and its mixtures with LiF: 2. Network formation in LiF-BeF2.
A polarizable ionic interaction potential, constructed from first-principles calculations, is used to examine the structure, vibrational spectra, and transport properties of molten mixtures of LiF and BeF2 across a range of compositions. The simulations reproduce the experimentally measured vibrational frequencies of the fluoroberyllate (BeF4(2-)) ions, which form in the melt, as well as conductivity and viscosity values across the composition range. Examination of the structures of the melts...Expand abstract
- Publication status:
- Publisher copy:
- Copyright date:
Views and Downloads
If you are the owner of this record, you can report an update to it here: Report update to this record