arXiv subjects

Ivan Kaban

Publications and source records attributed to Ivan Kaban.

7 recordsLinked to original sources

arXiv2022

Short range order and topology of binary Ge-S glasses

Short range order and topology of Ge$_x$S$_{100-x}$ glasses over a broad composition range (20 $\le$ x $\le$ 42 in at%) was investigated by neutron diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine structure (EXAFS) measurements. The experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo simulation method. It was found that both constituents (Ge and S) satisfy the Mott-rule in all investigated glasses: Ge and S atoms have 4 and 2 neighbours, respectively. The structure of these glasses can be described with the chemically ordered network model: Ge-S bonds are preferred, S-S bonds are present only in S-rich glasses. Dedicated simulations showed that Ge-Ge bonds are necessary in Ge-rich glasses. Connections between Ge atoms (such as edge-sharing GeS$_{4/2}$ tetrahedra) in stoichiometric and S-rich glasses were analysed. The frequency of primitive rings was also calculated.

physics.chem-ph↗

arXiv2018

Local order in binary Ge-Te glasses - an experimental study

The structure of $\mathrm{Ge}_x\mathrm{Te}_{100-x}$ (x = 14.5, 18.7, 23.6) glasses prepared by twin roller quenching technique was investigated by neutron diffraction, X-ray diffraction and Ge-K-edge X-ray absorption spectroscopy measurements. Large scale structural models were obtained for each composition by fitting the experimental datasets in the framework of the reverse Monte Carlo technique. It was found that the majority of Ge and Te atoms satisfy the 8-N rule. Simulation results indicate that Ge-Ge bonding is not significant for x = 14.5 and 18.7. The shape and position of the first peak of the Ge-Ge partial pair correlation function evidence the presence of corner sharing tetrahedra already in compositions (x = 14.5 and 18.7) where 'sharing' of a Te atom by two Ge atoms could be avoided due to the low concentration of Ge.

physics.chem-ph↗

arXiv2018

The structure of near stoichiometric Ge-Ga-Sb-S glasses: a reverse Monte Carlo study

The structure of Ge$_{22}$Ga$_3$Sb$_{10}$S$_{65}$ and Ge$_{15}$Ga$_{10}$Sb$_{10}$S$_{65}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga and Sb K-edges. Experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo (RMC) simulation technique. Short range order parameters were determined from the obtained large-scale configurations. It was found that the coordination numbers of Ge, Sb and S are around the values predicted by the Mott-rule (4, 3 and 2, respectively). The Ga atoms have on average 4 nearest neighbors. The structure of these stoichiometric glasses can be described by the chemically ordered network model: Ge-S, Ga-S and Sb-S bonds are the most important. Long Sb-S distances (0.3 - 0.4 Å higher than the usual covalent bond lengths) are observed, suggesting that Sb atoms can be found in various local environments.

cond-mat.mtrl-sci↗

arXiv2018

Atomic level structure of Ge-Sb-S glasses: chemical short range order and long Sb-S bonds

The structure of Ge$_{20}$Sb$_{10}$S$_{70}$, Ge$_{23}$Sb$_{12}$S$_{65}$ and Ge$_{26}$Sb$_{13}$S$_{61}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), extended X-ray absorption fine structure (EXAFS) measurements at the Ge and Sb K-edges as well as Raman scattering. For each composition, large scale structural models were obtained by fitting simultaneously diffraction and EXAFS data sets in the framework of the reverse Monte Carlo (RMC) simulation technique. Ge and S atoms have 4 and 2 nearest neighbors, respectively. The structure of these glasses can be described by the chemically ordered network model: Ge-S and Sb-S bonds are always preferred. These two bond types adequately describe the structure of the stoichiometric glass while S-S bonds can also be found in the S-rich composition. Raman scattering data show the presence of Ge-Ge, Ge-Sb and Sb-Sb bonds in the S-deficient glass but only Ge-Sb bonds are needed to fit diffraction and EXAFS datasets. A significant part of the Sb-S pairs has 0.3-0.4 Å longer bond distance than the usually accepted covalent bond length (~2.45 Å). From this observation it was inferred that a part of Sb atoms have more than 3 S neighbors.

cond-mat.dis-nn↗

arXiv2016

Chemical ordering in Pd$_{81}$Ge$_{19}$ metallic glass studied by reverse Monte-Carlo modelling of XRD, ND and EXAFS experimental data

Pd$_{81}$Ge$_{19}$ metallic glass was investigated by neutron diffraction, X-ray diffraction and extended X-ray absorption fine structure spectroscopy (EXAFS) at the Ge K-edge. Large scale structural models were obtained by fitting the three measurements simultaneously in the framework of the reverse Monte Carlo simulation technique. It was found that the experimental data sets can be adequately fitted without Ge-Ge nearest neighbours. Mean Pd-Pd and Pd-Ge distances are 2.80$\pm$0.02 Å and 2.50$\pm$0.02 Å, respectively. The total average coordination number of Pd is 12.1$\pm$0.5 while Ge is surrounded by 10.6$\pm$1.1 Pd atoms. The coordination numbers calculated from partial pair correlation functions were compared to those obtained by Voronoi tessellation method. It was found that the latter technique overestimates the number of nearest neighbours by about 20% due to the significant contribution of distant pairs.

cond-mat.soft↗

arXiv2016

Local motifs in GeS$_2$-Ga$_2$S$_3$ glasses

The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and (GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS) measurements at the Ga and Ge K-edges. The reverse Monte Carlo simulation technique (RMC) was used to obtain structural models compatible with diffraction and EXAFS datasets. It was found that the coordination number of Ga is close to four. While Ge atoms have only S neighbors, Ga binds to S as well as to Ga atoms showing a violation of chemical ordering in GeS$_2$-Ga$_2$S$_3$ glasses. Analysis of the corner- and edge-sharing between [GeS$_{4/2}$] units revealed that about 30% of germanium atoms participate in the edge-shared tetrahedra.

cond-mat.dis-nn↗

arXiv2014

Silver environment and covalent network rearrangement in GeS3-Ag glasses

The structure of Ag-doped GeS3 glasses (0, 15, 20, 25 at.% Ag) was investigated by diffraction techniques and extended x-ray absorption fine structure measurements. Structural models were obtained by fitting the experimental datasets simultaneously by the reverse Monte Carlo simulation technique. It is observed that Ge has mostly S neighbours in GeS3, but Ge-Ge bonds appear already at 15% Ag content. Sulfur has ~2 S/Ge neighbours over the whole concentration range, while the S-Ag coordination number increases with increasing Ag content. Ag-Ag pairs can already be found at 15% Ag. The Ag-S mean coordination number changes from 2.17 +/- 0.2 to 2.86 +/- 0.2 between 15% and 25% Ag content. Unlike the As-S network in AsS2-25Ag glass, the Ge-S network is not fragmented upon Ag-doping of GeS3 glass.

cond-mat.mtrl-sci↗