Static and dynamic disorder in nanocrystalline materials

Peak profiles in X-ray Diffraction (XRD) patterns from nanocrystalline materials are affected by static and dynamic disorder which is specific of the size and shape of the nanocrystalline domains. Owing to their intrinsic differences, the two types of disorder can be separated, providing independent information from the modelling of the XRD patterns. In the present thesis a model for the static strain created by the nanoparticle surface is proposed. The model is built within the frame of the Whole Powder Pattern Modelling (WPPM) approach for XRD line profile analysis, developed at the University of Trento in the past 20 years. The WPPM approach is decribed in details. Based on a complex Fourier Transform of the diffraction profiles, the model leads to general equations to be used with the WPPM approach to represent the distorted atomic configuration with respect to the reference bulk one. The model was also implemented in TOPAS, a commercial and very popular software, developing a specific macro allowing a larger community of users to benefit of this new opportunity of studying nanocrystalline materials. The thesis work also extended to a more traditional and general description of strain broadening of XRD peak profiles, involving invariant forms under the Laue group symmetry operations of the material under study. As for the dynamic strain, the fundamentals of the Thermal Diffuse Scattering (TDS) contribution to the peak profiles are reviewed. Starting from the original work of B.E. Warren, the theory is generalized to account for surface effects, leading to a particular model developed recently at the University of Trento. This model was thoroughly reviewed and corrected. To test the model a parallel computer code in C was written, exploiting Molecular Dynamics simulations for obtaining reliable and independent estimates of static and dynamic disorder in nanocrystals.