RMC-8(+1) Conference, Budapest

Session

Th2

21 Sept 2023, 11:00

room 103 (Central European University, CEU Nador 15 Campus (Budapest, Hungary))

41. Combining Reverse Monte Carlo Analysis of X-ray Scattering and Extended X-ray Absorption Fine Structure of Very Small Nanoparticles

Prof. Markus Winterer

21/09/2023, 11:00

Talks

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....

45. Structural complexity in amorphous calcium carbonate

Thomas Nicholas (University of Oxford)

21/09/2023, 11:30

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...

56. Changes in atomic structures on a Gd65TM35 glass by cryogenic rejuvenation

Prof. Shinya Hosokawa (Kumamoto University)

21/09/2023, 12:00

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...

81. Structural characterization of iron phosphate glasses by neutron diffraction in combination with Reverse Monte Carlo simulation

István Tolnai (CER)

21/09/2023, 12:30

The final phase of the nuclear fuel cycle involves a critical task: finding suitable matrices and materials to safely incorporate and immobilize high-level radioactive waste 1. Borosilicate glasses have been widely used for high-level nuclear waste immobilization 2. However, iron phosphate and lead iron phosphate glasses are also functional materials that are considered to be economical...