Journal article icon

Journal article

Simulation of CaF2 in the superionic state: comparison of an empirical and realistic potential

Abstract:

The conductivity and heat capacity of CaF2 in the superionic phase are calculated by computer simulation using an ab initio interaction model which includes polarization effects. The results are compared with those obtained in Gillan's classic study of CaF2, where an empirical effective pair potential was used. Despite large differences between the potentials at the pair-wise interaction level, the observable properties predicted by the two models are essentially identical in the crystal, and...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1016/j.ssi.2004.01.002

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
SOLID STATE IONICS
Volume:
167
Issue:
1-2
Pages:
73-81
Publication date:
2004-02-05
DOI:
ISSN:
0167-2738
URN:
uuid:7c01e45b-5c37-4b5b-97b0-9305a63ea472
Source identifiers:
60117
Local pid:
pubs:60117

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP