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
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.