Reverse Monte Carlo modelling of neutron powder diffraction data

Mellergård, A.; McGreevy, R.L.

doi:10.1107/S0108767399000197

Reverse Monte Carlo modelling of neutron powder diffraction data

A new reverse Monte Carlo (RMC) method for modelling both lattice and magnetic disorder in powder crystalline materials by direct calculation of the structure factor has been developed. The method, the program and the basic theory are described in some detail. Initial results from modelling the lattice and magnetic structure of MnO around the Néel temperature are also presented.

Keywords: Monte Carlo; neutron diffraction; powder diffraction.

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Reverse Monte Carlo modelling of neutron powder diffraction data

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