POTENTIAL FITTING TO MOLECULAR IONIC MATERIALS

Authors
TELFER GB WILDE PJ JACKSON RA MEENAN P ROBERTS KJ
Citation
Gb. Telfer et al., POTENTIAL FITTING TO MOLECULAR IONIC MATERIALS, Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic, 73(1), 1996, pp. 147-152
Citations number
7
Categorie Soggetti
Physics, Applied",Mechanics,"Physics, Condensed Matter","Material Science
Journal title
Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic → ACNP
ISSN journal
13642812
Volume
73
Issue
1
Year of publication
1996
Pages
147 - 152
Database
ISI
SICI code
1364-2812(1996)73:1<147:PFTMIM>2.0.ZU;2-U
Abstract
The development of an interatomic potential for alkali perchlorates an d phosphates is presented. The potentials are fitted to sodium perchlo rate (space group, Cmcm) and calcium phosphate and are transferred to another phase of sodium perchlorate (space group, <F(4)over bar 3m>) a nd also the perchlorates of caesium, potassium and rubidium and to the phosphates of strontium and magnesium. The calculated structure and e lastic constants are compared with experimental data.