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SHORT-RANGE AND INTERMEDIATE-RANGE ORDER IN MCL2 MELTS - THE IMPORTANCE OF ANIONIC POLARIZATION

Abstract:
The partial radial distribution functions g alpha beta(r) and partial structure factors S alpha beta(k) obtained in computer simulations of the ionic melts of stoichiometry MCl2 with a recently introduced polarizable ion model are described. The calculated quantities exhibit distinctive structural features which have been discovered experimentally and attributed to 'covalency'. These include a shift in the position of the principal peak of g++(r) relative to g-(r) with decreasing cation size and a pre-peak in S++(k).
Publication status:
Published

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Publisher copy:
10.1088/0953-8984/5/37/004

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER More from this journal
Volume:
5
Issue:
37
Pages:
6833-6844
Publication date:
1993-09-13
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
Pubs id:
pubs:60174
UUID:
uuid:214e3eb1-5662-434b-9534-3f3b8a1a9055
Local pid:
pubs:60174
Source identifiers:
60174
Deposit date:
2012-12-19

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