Molecular dynamics simulations of EXAFS in germanium

Abstract

Abstract:Classical molecular dynamics simulations have been performed for crystalline germanium with the aim to estimate the thermal effects within the first three coordination shells and their influence on the singlescattering and multiple-scattering contributions to the Ge K-edge extended x-ray absorption fine structure (EXAFS).

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

“…Note also that a number of approaches have been proposed to further refine MD models and to improve agreement with experimental data: (a) isotropic rescaling of model coordinates to account for systematic errors in interatomic distances (22); (b) running MD simulations at a different temperature than the temperature at which the experimental data were collected to account for under-or overestimated atomic vibrations (22,115); (c) refining RDFs via the socalled histogram approach (23,116) or via fine-tuning the cumulants of bond-length distributions (117,118); or (d) fine-tuning the whole 3D structural model by complementing MD simulations with a consequent RMC run (39). An alternative approach has recently been proposed, where instead of comparing MD-EXAFS spectra directly with experiment, they are used to train an artificial neural network, which is later applied to extract RDF from experimental EXAFS data (119,120).…”

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

“…Note that both MD-EXAFS and RMC/EA-EXAFS approaches were successfully employed by us recently to a number of crystalline materials such as SrTiO 3 , ReO 3 (Timoshenko et al, 2012(Timoshenko et al, , 2013(Timoshenko et al, , 2014aKalinko et al, 2009), LaCoO 3 (Kuzmin et al, 2011), Ge (Timoshenko et al, 2011(Timoshenko et al, , 2012, NiO (Anspoks et al, 2012), H x ReO 3 (Timoshenko et al, 2014a), ZnO (Timoshenko et al, 2014b,c) and various tungstates (Kalinko & Kuzmin, 2013;Timoshenko et al, 2014dTimoshenko et al, , 2015).…”

Local structure relaxation in nanocrystalline Ni1−xO thin films

“…Recent achievements [24] in the EXAFS data analysis methodology based on a complex modelling approach using molecular dynamics (MD) simulations allowed us to study local atomic structure and lattice dynamics in crystalline NiO [18,19], SrTiO 3 [25], ReO 3 [26], Ge [27] and LaCoO 3 [28] as well as in nanocrystalline NiO [21,29]. In the MD-EXAFS method, the configuration-averaged EXAFS spectrum is generated using the full power of modern ab initio multiple-scattering theory [30] from a set of atomic configurations, obtained during the MD run.…”