ARITVE - Glass structure modelling software
NEW : Y2K version

General description

ARITVE models glass structures by a Rietveld-type approach (RDM = Rietveld for Disordered Materials method). A crystalline model is selected, then the corresponding calculated diffraction pattern (possibly neutron + X-ray) is compared to experimental data after broadening the reflection line profiles by microstrain effect. Atomic coordinates, cell parameters and microstrain are refined up to the best possible agreement (which may be eventually satisfying or not, according to the selected model). The package is 15-years-old and has been slightly modified and recently re-used in order to simulate the structure of glassy SiO2 (J. Non-Cryst. Solids, 183, 1995, 39-42), NaPbM2F9, and  ZnCl2. Full details are in the manual including other references for previous applications (for instance Pb2M2F9 and BaZr2F10 fluoride glasses and amorphous FeF3,xHF). A comparison of RDM and RMC (Reverse Monte Carlo) methods is to be published. Executing the test files (SiO2) with ARITVE for 90 refinement cycles takes 2 minutes on a Pentium II 333Mhz (WINDOWS 95). 
Armel Le Bail

Laboratoire des Fluorures - CNRS ESA 6010
Université du Maine - Av. O. Messiaen
72085 Le Mans Cedex 9, FRANCE