Computer modelling of solid alkali metal carboxylates

Authors
Barreto, LS Mort, KA Jackson, RA Alves, OL
Citation
Ls. Barreto et al., Computer modelling of solid alkali metal carboxylates, J PHYS-COND, 12(45), 2000, pp. 9389-9394
Citations number
19
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
12
Issue
45
Year of publication
2000
Pages
9389 - 9394
Database
ISI
SICI code
0953-8984(20001113)12:45<9389:CMOSAM>2.0.ZU;2-3
Abstract
A computational study of solid lithium acetate dihydrate and anhydrous sodi um acetate is presented. Interatomic potentials are obtained by empirical f itting to experimental structural data for both materials and the resulting potentials were found to be transferable to different phases of the same m aterials, giving good agreement with the experimental structure.