0000000000145065
AUTHOR
Andris Anspoks
The role of yttrium and titanium during the development of ODS ferritic steels obtained through the STARS route: TEM and XAS study
Abstract Oxide Dispersion Strengthened Ferritic Steels (ODS FS) are candidate materials for structural components in future fusion reactors. Their high strength and creep resistance at elevated temperatures and their good resistance to neutron radiation damage is obtained through extremely fine microstructures containing a high density of nanometric precipitates, generally yttrium and titanium oxides. This work shows transmission electron microscopy (TEM) and extended X-ray absorption fine structure (EXAFS) characterization of Fe-14Cr-2W-0.3Ti-0.24Y ODS FS obtained by the STARS route (Surface Treatment of gas Atomized powder followed by Reactive Synthesis), an alternative method to obtain O…
Investigation of precipitate in an austenitic ODS steel containing a carbon-rich process control agent
This work has been carried out within the framework of the German Helmholtz Association and has received funding from the topic “Materials Research for the Future Energy Supply”. The work of M. Parish and Rainer Ziegler is gratefully acknowledged. Thanks are also due to the team of the chemical laboratory at the KIT for performing the chemical analysis. The help of the beamline staff at ELETTRA (project 20140052 ) synchrotron radiation facility is acknowledged. We acknowledge support by Deutsche Forschungsgemeinschaft and Open Access Publishing Fund of Karlsruhe Institute of Technology.
Revealing the local structure of CuMo1−xWxO4 solid solutions by multi-edge X-ray absorption spectroscopy
I.P. and A.K. would like to thank the support of the Latvian Council of Science project No. lzp-2019/1-0071. I.P. acknowledges the L’OREAL Baltic “For Women In Science Program” with the support of the Latvian National Commission for UNESCO and the Latvian Academy of Sciences. The experiment at the Elettra synchrotron was performed within project No. 20150303. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Dielectric response of BaTiO electronic states under AC fields via microsecond time-resolved X-ray absorption spectroscopy
This research was performed under the approval of the Photon Factory Program Advisory Committee (PF-PAC; Contract Numbers 2015G580, 2017G587, and 2019G614) and was financially supported by JSPS KAKENHI Grant Numbers 18H01153 , 19H02426 , and 18K19126 . The experiment for measuring spectra in Fig. 6 (b) was performed on beamline BM26A (proposal MA 2731) at the European Synchrotron Radiation Facility (ESRF), Grenoble, France. We are grateful to Local Contact at the ESRF for providing assistance in using beamline BM26A. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPRE…
Extended x-ray absorption fine structure spectroscopy and first-principles study of SnWO4
The local atomic structure in α- and β-SnWO 4 was studied bysynchrotron radiation W L 3 -edge X-ray absorption spectroscopy at 10 and 300 K.Strongly distorted WO 6 octahedra were found in α-SnWO 4 , whereas nearly regularWO 4 tetrahedra were observed in β-SnWO 4 , confirming previous results. Thestructural results obtained were supported by the first-principles calculations,suggesting that the second-order Jahn-Teller effect is responsible for octahedraldistortion.
Probing NiO nanocrystals by EXAFS spectroscopy
Abstract The structure relaxation in nanocrystalline NiO (nano-NiO, 13 nm crystallite size) has been studied by X-ray absorption spectroscopy at the Ni K-edge at 300 K. Conventional single-scattering analysis of the EXAFS signals from the first two coordination shells showed a lattice volume expansion by about 1% and a contraction of the Ni–O bonds by about 0.5% in nano-NiO compared to microcrystalline NiO. A more sophisticated approach, based on a combination of classical molecular dynamics and ab initio multiple-scattering EXAFS theory, allowed us to interpret both static relaxation and lattice dynamics in nano-NiO.
Kinetic Monte Carlo modeling of Y2O3 nano-cluster formation in radiation resistant matrices
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Local Structure of Multiferroic $\mathrm{MnWO_4}$ and $\mathrm{Mn_{ 0.7} Co_{0.3}WO_4}$ Revealed by the Evolutionary Algorithm
A novel reverse Monte Carlo/evolutionary algorithm scheme was applied to the analysis of the W L3-edge and Mn(Co) K-edges EXAFS spectra from multiferroic MnWO4 and Mn0.7Co0.3WO4. A 3D structural model, consistent with the experimental data, was obtained, and the influence of composition and temperature on the local structure of tungstates is discussed.
Local structure studies of SrTi16O3and SrTi18O3
In this work we report on the local structure of Ti in SrTi 16 O3 (STO16) and SrTi 18 O3 (STO18) investigated in the low temperature range (6‐300K) by extended x-ray absorption fine structure and x-ray absorption near edge structure (XANES) spectroscopy at Ti K-edge and by optical second harmonic generation (SHG). By comparing XANES of STO16 and STO18 we have identified the isotopic effect which produces at T < 100K a noticeable difference in the measured mean square relative displacements (MSRD) of Ti‐O1 bonds: while STO16 follow the expected Einstein-like behavior, for STO18 we have measured an increase of MSRD values with decreasing temperature. This is an indication of an increasing off…
Origin of Pressure-Induced Metallization in Cu 3 N: An X-ray Absorption Spectroscopy Study
The authors are grateful to Professor Alain Polian for providing the NDAC cell.
Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy
AIF acknowledge support by the US Department of Energy, Office of Basic Energy Sciences under Grant No. DE-FG02 03ER15476. AIF acknowledges support by the Laboratory Directed Research and Development Program through LDRD 18-047 of Brookhaven National Laboratory under U.S. Department of Energy Contract No. DE-SC0012704 for initiating his research in machine learning methods. The help of the beamline staff at ELETTRA (project 20160412) synchrotron radiation facility is acknowledged. RMC-EXAFS and MD-EXAFS simulations were performed on the LASC cluster-type computer at Institute of Solid State Physics of the University of Latvia.
The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
Abstract Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.
Thermal disorder and correlation effects in anti-perovskite-type copper nitride
This work has been supported by the Latvian National Research Program IMIS2. The EXAFS experiment has been financed from the European Community's Seventh Framework Programme under grant agreement No. 226716 (Project I-20100098 EC). J.T. also gratefully acknowledges support from the National Science Foundation under the DMREF program Grant No. CHE-1534184.
Local structure relaxation in nanocrystalline Ni1−xO thin films
Abstract Non-stoichiometric nickel oxide (Ni 1 − x O) thin films were prepared by DC magnetron sputtering technique in mixed Ar/O 2 atmosphere and studied by synchrotron radiation Ni K-edge x-ray absorption spectroscopy, x-ray diffraction and scanning electron microscopy. The use of advanced modelling technique, combining classical molecular dynamics with ab initio multiple-scattering extended x-ray absorption fine structure calculations, allowed us to describe the structure relaxation and dynamics in nanocrystallites and to estimate their size and the concentration of nickel vacancies.
Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
Financial support provided by ERDF project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s681 .
Recent progress in high pressure X-ray absorption spectroscopy studies at the ODE beamline
I.J. and A.K. are grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. The research leading to these results has been partially supported by the project CALIPSOplus under the Grant Agreement No. 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020.
Effect of cobalt doping on the local structure and dynamics of multiferroic MnWO4and Mn0.7Co0.3WO4
The local atomic structure and dynamics in multiferroic MnWO4 and Mn0.7Co0.3WO4 have been studied by X-ray absorption spectroscopy at the Co(Mn) K-edge and W L3-edge. The analysis of the first coordination shell of metal ions using single-shell Gaussian approximation and regularization-like method allowed us to determine a distortion of Mn(Co)O6 and WO6 octahedra. It was found that the local environment of Co2+ ions in Mn0.7Co0.3WO4 is close to that in CoWO4, whereas the presence of cobalt ions reduces the distortion of MnO6 octahedra in comparison with pure MnWO4.
Local structure of copper nitride revealed by EXAFS spectroscopy and a reverse Monte Carlo/evolutionary algorithm approach
Physica scripta 91(5), 054003 (2016). doi:10.1088/0031-8949/91/5/054003
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.
Dielectric response of BaTiO3 electronic states under AC fields via microsecond time-resolved X-ray absorption spectroscopy
Abstract For the first time, the dielectric response of a BaTiO 3 thin film under an AC electric field is investigated using microsecond time-resolved X-ray absorption spectroscopy at the Ti K-edge in order to clarify correlated contributions of each constituent atom on the electronic states. Intensities of the pre-edge e g peak and shoulder structure just below the main edge increase with an increase in the amplitude of the applied electric field, whereas that of the main peak decreases in an opposite manner. Based on the multiple scattering theory, the increase and decrease of the e g and main peaks are simulated for different Ti off-center displacements. Our results indicate that these s…
Local Structure of Multiferroic MnWO4 and Mn0.7Co0.3WO4 Revealed by the Evolutionary Algorithm
A novel reverse Monte Carlo/evolutionary algorithm scheme was applied to the analysis of the W L3-edge and Mn(Co) K-edges EXAFS spectra from multiferroic MnWO4 and Mn0.7Co0.3WO4. A 3D structural model, consistent with the experimental data, was obtained, and the influence of composition and temperature on the local structure of tungstates is discussed.
Pressure-induced insulator-to-metal transition in α-SnWO4
In-situ high-pressure W L1 and L3 edges x-ray absorption and mid-infrared spectroscopies complemented by first-principles calculations suggest the existence of pressure- induced insulator-to-metal transition in α-SnWO4 in the range of 5-7 GPa. Its origin is explained by a symmetrization of metal-oxygen octahedra due to a strong interaction of Sn 5s, W 5d and O 2p states along the b-axis direction, leading to a collapse of the band gap.
Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy
Björn Matthey (Fraunhofer IKTS, Dresden) is acknowledged for providing HfO2 and ZrO2 powders on short notice after DESY’s renowned customs office punished us. Parts of this research were carried out at Petra III at DESY, a member of the Helmholtz Association (HGF). The experiments on single Si:HfO2 thin film samples were performed at the CLAESS beamline at ALBA Synchrotron with the collaboration of ALBA staff. We would like to thank Edmund Welter for assistance (in using beamline P65) and DESY for enabling this research for proposal no. 20160591 and for travel support. T.S. acknowledges the German Research Foundation (DFG) for funding this work in the frame of the project “Inferox” (project…
High-pressure x-ray absorption spectroscopy study of tin tungstates
Room-temperature pressure-dependent (0-25 GPa) x-ray absorption spectroscopy at the W -edges of α-SnWO4 and β-SnWO4 was performed using a dispersive setup and a high-pressure nanodiamond anvil cell. The detailed analysis of experimental x-ray absorption near-edge structure and extended x-ray absorption fine structure data suggests that upon increasing pressure, a displacement of tungsten atoms by about 0.2 A toward the center of the WO6 octahedra occurs in α-SnWO4, whereas the coordination of tungsten atoms changes from tetrahedral to distorted octahedral in β-SnWO4.
Local structure of nanosized tungstates revealed by evolutionary algorithm
Nanostructured tungstates, such as CoWO4 and CuWO4, are very promising catalytic materials, particularly for photocatalytic oxidation of water. The high catalytic activity of tungstate nanoparticles partially is a result of their extremely small sizes, and, consequently, high surface-to-volume ratio. Therefore their properties depend strongly on the atomic structure, which differ significantly from that of the bulk material. X-ray absorption spectroscopy is a powerful technique to address the challenging problem of the local structure determination in nanomaterials. In order to fully exploit the structural information contained in X-ray absorption spectra, in this study we employ a novel ev…
Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO
Temperature-dependent (10–300 K) Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra of polycrystalline wurtzitetype ZnO were analyzed using ab initio multiple-scattering theory and taking into account anisotropy of the crystallographic structure and thermal disorder. We employed two different simulation approaches: classical molecular dynamics (MD) and reverse Monte Carlo coupled with an evolutionary algorithm (RMC/EA method). The accuracy of several force-field models, which are commonly used in the MD simulations of bulk and nanostructured ZnO, was tested based on a comparison between the experimental and simulated Zn K-edge EXAFS spectra. It was found that available force…
Study of Copper Nitride Thin Film Structure
Abstract X-ray diffraction and x-ray absorption spectroscopy at the Cu K-edge were used to study the atomic structure in copper nitride (Cu3N) thin films. Textured nanocrystalline films are obtained upon dc magnetron sputtering on substrates heated at about 190 °C, whereas amorphous films having strongly disordered structure already in the second coordination shell of copper are deposited in the absence of heating.
Influence of Pressure and Temperature on X-Ray Induced Photoreduction of Nanocrystalline CuO
The authors are grateful to Prof. Alain Polian for providing NDAC cell. Parts of the present research have been carried out at the ODE beamline at SOLEIL.
Local Structure Studies of Ti for SrTi16O3 and SrTi18O3 by Advanced X-ray Absorption Spectroscopy Data Analysis
Strontium titanate is a model quantum paraelectric in which in the region of dominating quantum statistics the ferroelectric instability is inhibited due to nearly complete compensation of the harmonic contribution into ferroelectric soft mode frequency by the zero-point motion contribution. The enhancement of atomic masses by the substitution of 18O for 16O decreases the zero-point atomic motion and low-T ferroelectricity in SrTi18O3 is realized. In this study we report on the local structure of Ti in SrTi16O3 and SrTi18O3 by Ti K-edge extended x-ray absorption fine structure measurements in temperature range 6 – 300 K.
Pressure-induced structural changes in α-MoO3 probed by X-ray absorption spectroscopy
The authors are grateful to Prof. Alain Polian for providing NDAC cell. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. The work was supported by philanthropist MikroTik and administrated by the University of Latvia Foundation.
Effect of Pressure and Temperature on the Local Structure and Lattice Dynamics of Copper(II) Oxide
Abstract Microcrystalline and nanocrystalline (6 nm) CuO were studied in situ by the Cu K-edge X-ray absorption spectroscopy as a function of pressure (0-20 GPa) and temperature (10-300 K). Pressure dependence of X-ray absorption near edge structure (XANES) was interpreted within the full-multiple-scattering formalism based on the relaxed atomic structure determined by ab initio linear combination of atomic orbital (LCAO) calculations. Temperature dependence of the mean-square relative displacement (MSRD) for the four shortest Cu–O distances was obtained from the analysis of extended X-ray absorption fine structure (EXAFS) and described by the correlated Einstein model with the characterist…
ODS steel raw material local structure analysis using X-ray absorption spectroscopy
Oxide dispersion strengthened (ODS) steels are promising materials for fusion power reactors, concentrated solar power plants, jet engines, chemical reactors as well as for hydrogen production from thermolysis of water. In this study we used X-ray absorption spectroscopy at the Fe and Cr K-edges as a tool to get insight into the local structure of ferritic and austenitic ODS steels around Fe and Cr atoms and its transformation during mechanical alloying process. Using the analysis of X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) we found that for austenitic samples a transformation of ferritic steel to austenitic steel is detectable after …
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number of generally accepted approaches to solve this problem, which are widely used in the EXAFS data analysis, they often provide less accurate results when applied to outer coordination shells around the absorbing atom. In this case, the advanced techniques based on the molecular dynamics and reverse Monte Carlo simulations are known to be more appropriate: their strengths and weaknesses are reviewed here.
The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations have been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. A. C. gratefully acknowledges the technical support received from KTH-PDC. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2
Lokālās struktūras relaksācijas pētījumi nanosavienojumos
Elektroniskā versija nesatur pielikumus
Advanced approach to the local structure reconstruction and theory validation on the example of the W L 3 -edge extended x-ray absorption fine structure of tungsten
The authors gratefully acknowledge the assistance of the ELETTRA XAFS beamline staff members during the EXAFS experiment No 20150303. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Changes in structure and conduction type upon addition of Ir to ZnO thin films
Zn-Ir-O (Zn/Ir ≈ 1/1) thin films have been reported to be a potential p-type TCO material. It is, however, unknown whether it is possible to achieve p-type conductivity at low Ir content, and how the type and the magnitude of conductivity are affected by the film structure. To investigate the changes in properties taking place at low and moderate Ir content, this study focuses on the structure, electrical and optical properties of ZnO:Ir films with iridium concentration varying between 0.0 and 16.4 at.%. ZnO:Ir thin films were deposited on glass, Si, and Ti substrates by DC reactive magnetron co-sputtering at room temperature. Low Ir content (up to 5.1 at.%) films contain both a nano-crysta…
ODS ferritic steels obtained from gas atomized powders through the STARS processing route: Reactive synthesis as an alternative to mechanical alloying
Authors acknowledge ALBA synchrotron (Spain) for the provision of beamtime on the beam line BL22-CLAESS (Proposal 2016081797). Transmission electron microscopy observations were accomplished at Centro Nacional de Microscopía Electrónica, CNME-UCM. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Financial support from Basque Government through the ELKARTEK ACTIMAT 2016 project is also acknowledged.
Analysis of extended x-ray absorption fine structure data from copper tungstate by the reverse Monte Carlo method
The static disorder and lattice dynamics of crystalline materials can be efficiently studied using reverse Monte Carlo simulations of extended x-ray absorption fine structure spectra (EXAFS). In this work we demonstrate the potentiality of this method on an example of copper tungstate CuWO4. The simultaneous analysis of the Cu K and W L3 edges EXAFS spectra allowed us to follow local structure distortion as a function of temperature.
External pressure and composition effects on the atomic and electronic structure of SnWO4
The atomic and electronic structure of tin tungstates, α-SnWO4, α-Sn1.03W0.99O4 and β-SnWO4 ,w as studied by the W L3-edge X-ray absorption spectroscopy and first-principles linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange-correlation density functional (DFT)/ Hartree–Fock (HF) scheme. It was found that the crystal structure of both α-phases is built up of strongly distorted WO6 octahedra, whereas that of β-SnWO4 is composed of nearly regular WO4 tetrahedra. In addition, there are distorted SnO6 octahedra in both α- and β-phases. The metal–oxygen octahedra distortion is explained by the second-order Jahn–Teller effect. The influence of pressure on the st…
X-ray absorption spectroscopy of Cu-doped $WO_{3}$ films for use inelectrochemical metallization cell memory
Abstract We have performed the first synchrotron radiation X-ray absorption spectroscopy (EXAFS/XANES) study of the local atomic and electronic structure around Cu and W ions in WO 3 /Cu/WO 3 /Si and WO 3 /Cu/Si multilayered structures, aimed for the application in the electrochemical metallization cell memory. The influence of low-temperature annealing at 135 °C has been investigated in details, and a structural model of Cu-doped WO 3 films is proposed.
Local dynamics and phase transition in quantum paraelectric SrTiO3 studied by Ti K-edge x-ray absorption spectroscopy
Strontium titanate is a model quantum paraelectric in which, in the region of dominating quantum statistics, the ferroelectric instability is inhibited due to nearly complete compensation of the harmonic contribution into ferroelectric soft mode frequency by the zero- point motion contribution. The enhancement of atomic masses by the substitution of 16 O with 18O decreases the zero-point atomic motion, and low-T ferroelectricity in SrTi18O3 is realized. In this study we report on the local structure of Ti in SrTi16O3 and SrTi18O3 investigated by Extended X-ray Absorption Fine Structure measurements in the temperature range 6 - 300 K.
High-temperature X-ray absorption spectroscopy study of thermochromic copper molybdate
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2017/5 and SJZ/2018/1 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. The work was also supported by philanthropist MikroTik and administrated by the University of Latvia Foundation . The experiment at the Elettra synchrotron was performed within the project No. 20150303 .
Local structure relaxation in nanosized tungstates
Abstract The atomic structure of nanosized and microcrystalline tungstates MeWO 4 (Me=Co, Ni, Cu, Zn), synthesized by co-precipitation technique, has been studied by x-ray absorption spectroscopy at the W L 3 -edge and Co/Ni/Cu/Zn K-edges, x-ray diffraction, Raman and Fourier transform infrared spectroscopies. The distortion of metal–oxygen octahedra is caused by the electron–lattice coupling and is further enhanced in nanosized tungstates due to formation of the double tungsten–oxygen bonds at the nanoparticle surface.
Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations
Abstract Analysis of atomic structure at the nanoscale is a challenging task, complicated by relaxation phenomena and thermal disorder. In this work, the x-ray absorption spectroscopy at the Ni K-edge was used to address this problem in nanocrystalline NiO (nano-NiO) at 300 K. The analysis of the first two coordination shells using conventional two-shell single-scattering approximation allowed us to determine the expansion of the average lattice but contraction of the Ni―O bonds in the first coordination shell in nano-NiO in comparison with the bulk nickel oxide. The EXAFS signal generated within the first six coordination shells (up to ~ 6.5 A) was successfully interpreted using classical …
Local structure and dynamics of wurtzite‐type ZnO from simulation‐based EXAFS analysis
Conventional methods of EXAFS data analysis are often limited to the nearest coordination shells of the absorbing atom due to the difficulties in accurate accounting for the so-called multiple-scattering effects. Besides, it is often difficult to resolve the non-equivalent groups of atoms in a single coordination shell due to strong correlation between structural parameters. In this study we overcome these problems by applying two different simulation-based methods, i.e., classical molecular dynamics (MD) and reverse Monte with evolutionary algorithm (EA), to the analysis of the Zn K-edge EXAFS data for wurtzite-type bulk ZnO. The RMC/EA-EXAFS method allowed us to separate the contributions…
The influence of Zn$^{2+}$ ions on the local structure and thermochromic properties of Cu$_{1-x}$Zn$_x$MoO$_4$ solid solutions
I. P., A. K. and A. K. would like to thank the support of the Latvian Council of Science project No. lzp-2019/1-0071. I.P. acknowledges the L‘OREAL Baltic “For Women In Science” Program with the support of the Latvian National Commission for UNESCO and the Latvian Academy of Sciences. The experiment at the PETRA III synchrotron was performed within project No. I-20190277 EC. The synchrotron experiments have been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2…
Atomic structure relaxation in nanocrystalline NiO studied by EXAFS spectroscopy: Role of nickel vacancies
Nanocrystalline NiO samples have been studied using the Ni K-edge extended x-ray absorption fine structure (EXAFS) spectroscopy and recently developed modeling technique, combining classical molecular dynamics with ab initio multiple-scattering EXAFS calculations (MD-EXAFS). Conventional analysis of the EXAFS signals from the first two coordination shells of nickel revealed that (i) the second shell average distance R(Ni–Ni2) expands in nanocrystalline NiO compared to microcrystalline NiO, in agreement with overall unit cell volume expansion observed by x-ray diffraction; (ii) on the contrary, the first shell average distance R(Ni–O1) in nanocrystalline NiO shrinks compared to microcrystall…