SPring-8, the large synchrotron radiation facility

Date : 13:30 – January 9, 2008

Place : Kamitsubo Hall

Speaker : Dr. Matt Tucker

Affiliate : ISIS Facility, UK

Title : RMCProfile: Studying Disorder in Crystalline Materials

Abstract :
Total scattering, an extension of the powder diffraction method, is increasingly being used to study crystalline materials. The unique combination of Bragg and diffuse scattering can be used to determine both the average structure and the short-range fluctuations from this average within a single experiment. To maximise the structural information from such data, three-dimensional atomic models consistent with all aspects of the data are required. Here I present a new program and technique, RMCProfile, for producing such models based on the reverse Monte Carlo (RMC) method. RMCProfile expands the existing RMCA method to take explicit account of the Bragg intensity profile from crystalline materials. Analysis of the RMCProfile-generated atomic models gives more detailed information than is available directly from the data. I will give several examples where RMCProfile has been used to successfully study the structure and dynamical disorder of a wide range of materials to illustrate its potential.

Organizer : KOHARA(PHS 3910)