Reverse Monte Carlo (RMC) simulations enable the analysis of X-ray Scattering (XS) data as well as Extended X-ray Absorption Fine Structure (EXAFS) spectra data via partial pair distribution (pPDF) functions obtained from a physical, structural model. In case of nanoparticles and scattering data this approach suffers from the termination of the pPDF’s due to the finite size of the particles....
Amorphous calcium carbonate (ACC) is an important metastable precursor for marine organism biomineralisation processes. However, the origin of the metastability of ACC is currently not well understood. Here, we use hybrid reverse Monte Carlo (HRMC) to generate atomistic models of ACC, driven by both experimental total scattering measurements [1] and interatomic potentials [2].
Using a...
Rejuvenation in glasses is defined as an excitation to a higher energy state by an external stress. Ketov et al. reported a rejuvenation effect in metallic glasses (MGs) by a temperature cycling between room and liquid N$_2$ temperatures [1]. Hufnagel reviewed such a cryogenic rejuvenation, and suggested that non-affine deformation must be caused on an atomistic length scale [2]. We carried...
