A NEW METHOD FOR THE STRUCTURAL MODELING OF DISORDERED COMPOUNDS - APPLICATION TO MOLTEN NACL

Authors
MOURON L GRANDJEAN S LEGENDRE JJ PICARD G
Citation
L. Mouron et al., A NEW METHOD FOR THE STRUCTURAL MODELING OF DISORDERED COMPOUNDS - APPLICATION TO MOLTEN NACL, Computers & chemistry, 18(1), 1994, pp. 5-11
Citations number
9
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
18
Issue
1
Year of publication
1994
Pages
5 - 11
Database
ISI
SICI code
0097-8485(1994)18:1<5:ANMFTS>2.0.ZU;2-N
Abstract
This paper describes a new method for limiting structural models durin g modelling procedures on disordered compounds. Instead of using the w ell known periodic boundary, the data derived from neutron diffraction experiments are modified to take into account a spherical limitation of the model. Compared to cubic periodic modelling, this method reduce s the computation time and improves model reliability since it introdu ces no artificial anisotropy. The method has been tested in the struct ural modelling of molten NaCl.