Reverse Monte Carlo modelling of neutron powder diffraction data

Authors
Mellergard, A McGreevy, RL
Citation
A. Mellergard et Rl. Mcgreevy, Reverse Monte Carlo modelling of neutron powder diffraction data, ACT CRYST A, 55, 1999, pp. 783-789
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION A
ISSN journal
01087673 → ACNP
Volume
55
Year of publication
1999
Part
5
Pages
783 - 789
Database
ISI
SICI code
0108-7673(19990901)55:<783:RMCMON>2.0.ZU;2-9
Abstract
A new reverse Monte Carlo (RMC) method for modelling both lattice and magne tic disorder in powder crystalline materials by direct calculation of the s tructure factor has been developed. The method, the program and the basic t heory are described in some detail. Initial results from modelling the latt ice and magnetic structure of MnO around the Neel temperature are also pres ented.