MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS
A set of macros for the powerful least squares and global optimization program TOPAS has been written in order to create a user friendly interface to the maximum entropy method (MEM) program BayMem. As a case study, the crystal structures of pure strontium hydroxyl apatite and strontium hydroxyl apatite with approximately 10% of the hydroxyl anions substituted by peroxide anions were analyzed by TOPAS and BayMem. Although the concentration of peroxide is relatively small, distinct differences in the two crystal structures could be made visible by the MEM.
Paolo Scardi and Robert E. Dinnebier
A. Samy et al., "MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS", Materials Science Forum, Vol. 651, pp. 105-116, 2010