RMC-8(+1) Conference, Budapest

Exploring local atomic structure in multicomponent materials with X-ray absorption spectroscopy and reverse Monte Carlo simulations

23 Sept 2023, 09:00

40m

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

Sa1

Speaker

Alexei Kuzmin (Institute of Solid State Physics, University of Latvia, Riga, Latvia)

Description

X-ray absorption spectroscopy (XAS) is an element-selective structural technique that provides information about the local environment of a specific element. In multicomponent materials, such as complex solid solutions, medium- and high-entropy alloys, XAS enables independent probing of each element by selecting the X-ray photon energy corresponding to its absorption edge. Consequently, a structural model of the material can be determined that agrees with all available experimental data, while considering static and thermal disorder, including correlation effects in atom motion. Solving this problem is challenging and requires the use of advanced methods based on atomistic simulations. This report will present and illustrate the approach based on reverse Monte Carlo simulations, with examples focusing on tungstates [1,2] and metal alloys [3].

[1] I.Pudza, A. Anspoks, G. Aquilanti, A. Kuzmin, Mater. Res. Bull. 153 (2022) 111910.
[2] G. Bakradze, E. Welter, A. Kuzmin, J. Phys. Chem. Solids 172 (2023) 111052.
[3] A.Smekhova, A. Kuzmin, K. Siemensmeyer, C. Luo, J. Taylor, S. Thakur, F. Radu, E. Weschke, A. Guilherme Buzanich, B. Xiao, A. Savan, K. V. Yusenko, A. Ludwig, Nano Res. 16 (2023) 5626-5639.