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Author | Gao, C.; Hofer, C.; Jannis, D.; Béché, A.; Verbeeck, J.; Pennycook, T.J. | ||||
Title | Overcoming contrast reversals in focused probe ptychography of thick materials: An optimal pipeline for efficiently determining local atomic structure in materials science | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 121 | Issue | 8 | Pages | 081906 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Ptychography provides highly efficient imaging in scanning transmission electron microscopy (STEM), but questions have remained over its applicability to strongly scattering samples such as those most commonly seen in materials science. Although contrast reversals can appear in ptychographic phase images as the projected potentials of the sample increase, we show here how these can be easily overcome by a small amount of defocus. The amount of defocus is small enough that it not only can exist naturally when focusing using the annular dark field (ADF) signal but can also be adjusted post acquisition. The ptychographic images of strongly scattering materials are clearer at finite doses than other STEM techniques and can better reveal light atomic columns within heavy lattices. In addition, data for ptychography can now be collected simultaneously with the fastest of ADF scans. This combination of sensitivity and interpretability presents an ideal workflow for materials science. | ||||
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Language | Wos | 000844403300006 | Publication Date | 2022-08-22 | |
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ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4 | Times cited | 9 | Open Access | OpenAccess |
Notes | European Research Council, 802123-HDEM ; HORIZON EUROPE European Research Council, 823717-ESTEEM3 ; Fonds Wetenschappelijk Onderzoek, G042920N ; Fonds Wetenschappelijk Onderzoek, G042820N ; Horizon 2020 Framework Programme, 101017720 ; Fonds Wetenschappelijk Onderzoek, G013122N ; esteem3reported; esteem3jra | Approved | Most recent IF: 4 | ||
Call Number | EMAT @ emat @c:irua:190670 | Serial | 7120 | ||
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Author | De wael, A.; De Backer, A.; Yu, C.-P.; Sentürk, D.G.; Lobato, I.; Faes, C.; Van Aert, S. | ||||
Title | Three Approaches for Representing the Statistical Uncertainty on Atom-Counting Results in Quantitative ADF STEM | Type | A1 Journal article | ||
Year | 2022 | Publication | Microscopy and microanalysis | Abbreviated Journal | Microsc Microanal |
Volume | Issue | Pages | 1-9 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A decade ago, a statistics-based method was introduced to count the number of atoms from annular dark-field scanning transmission electron microscopy (ADF STEM) images. In the past years, this method was successfully applied to nanocrystals of arbitrary shape, size, and composition (and its high accuracy and precision has been demonstrated). However, the counting results obtained from this statistical framework are so far presented without a visualization of the actual uncertainty about this estimate. In this paper, we present three approaches that can be used to represent counting results together with their statistical error, and discuss which approach is most suited for further use based on simulations and an experimental ADF STEM image. | ||||
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Language | Wos | 000854930500001 | Publication Date | 2022-09-19 | |
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ISSN | 1431-9276 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 2.8 | Times cited | Open Access | OpenAccess | |
Notes | This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 770887 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N, G.0267.18N, and EOS 30489208. S.V.A. acknowledges TOP BOF funding from the University of Antwerp. The authors are grateful to L.M. Liz-Marzán (CIC biomaGUNE and Ikerbasque) for providing the samples. esteem3reported; esteem3jra | Approved | Most recent IF: 2.8 | ||
Call Number | EMAT @ emat @c:irua:190585 | Serial | 7119 | ||
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Author | Sentürk, D.G.; De Backer, A.; Friedrich, T.; Van Aert, S. | ||||
Title | Optimal experiment design for element specific atom counting using multiple annular dark field scanning transmission electron microscopy detectors | Type | A1 Journal article | ||
Year | 2022 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 242 | Issue | Pages | 113626 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | This paper investigates the possible benefits for counting atoms of different chemical nature when analysing multiple 2D scanning transmission electron microscopy (STEM) images resulting from independent annular dark field (ADF) detector regimes. To reach this goal, the principles of statistical detection theory are used to quantify the probability of error when determining the number of atoms in atomic columns consisting of multiple types of elements. In order to apply this theory, atom-counting is formulated as a statistical hypothesis test, where each hypothesis corresponds to a specific number of atoms of each atom type in an atomic column. The probability of error, which is limited by the unavoidable presence of electron counting noise, can then be computed from scattering-cross sections extracted from multiple ADF STEM images. Minimisation of the probability of error as a function of the inner and outer angles of a specified number of independent ADF collection regimes results in optimal experimental designs. Based on simulations of spherical Au@Ag and Au@Pt core–shell nanoparticles, we investigate how the combination of two non-overlapping detector regimes helps to improve the probability of error when unscrambling two types of atoms. In particular, the combination of a narrow low angle ADF detector with a detector formed by the remaining annular collection regime is found to be optimal. The benefit is more significant if the atomic number Z difference becomes larger. In addition, we show the benefit of subdividing the detector regime into three collection areas for heterogeneous nanostructures based on a structure consisting of three types of elements, e.g., a mixture of Au, Ag and Al atoms. Finally, these results are compared with the probability of error resulting when one would ultimately use a pixelated 4D STEM detector and how this could help to further reduce the incident electron dose. |
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Language | Wos | 000873778100001 | Publication Date | 0000-00-00 | |
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ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S. Van Aert and Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0346.21N and EOS 30489208) and a postdoctoral grant to A. De Backer. S. Van Aert acknowledges funding from the University of Antwerp Research fund (BOF).; esteem3reported; esteem3jra | Approved | Most recent IF: 2.2 | ||
Call Number | EMAT @ emat @c:irua:190925 | Serial | 7118 | ||
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Author | Zhang, H.; Pryds, N.; Park, D.-S.; Gauquelin, N.; Santucci, S.; Christensen, D., V.; Jannis, D.; Chezganov, D.; Rata, D.A.; Insinga, A.R.; Castelli, I.E.; Verbeeck, J.; Lubomirsky, I.; Muralt, P.; Damjanovic, D.; Esposito, V. | ||||
Title | Atomically engineered interfaces yield extraordinary electrostriction | Type | A1 Journal article | ||
Year | 2022 | Publication | Nature | Abbreviated Journal | |
Volume | 609 | Issue | 7928 | Pages | 695-700 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Electrostriction is a property of dielectric materials whereby an applied electric field induces a mechanical deformation proportional to the square of that field. The magnitude of the effect is usually minuscule (<10(-19) m(2) V-2 for simple oxides). However, symmetry-breaking phenomena at the interfaces can offer an efficient strategy for the design of new properties(1,2). Here we report an engineered electrostrictive effect via the epitaxial deposition of alternating layers of Gd2O3-doped CeO2 and Er2O3-stabilized delta-Bi2O3 with atomically controlled interfaces on NdGaO3 substrates. The value of the electrostriction coefficient achieved is 2.38 x 10(-14) m(2) V-2, exceeding the best known relaxor ferroelectrics by three orders of magnitude. Our theoretical calculations indicate that this greatly enhanced electrostriction arises from coherent strain imparted by interfacial lattice discontinuity. These artificial heterostructures open a new avenue for the design and manipulation of electrostrictive materials and devices for nano/micro actuation and cutting-edge sensors. | ||||
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Language | Wos | 000859073900001 | Publication Date | 2022-09-21 | |
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ISSN | 1476-4687 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 12 | Open Access | OpenAccess | |
Notes | This research was supported by the BioWings project, funded by the European Union’s Horizon 2020, Future and Emerging Technologies programme (grant no. 801267), and by the Danish Council for Independent Research Technology and Production Sciences for the DFF—Research Project 2 (grant no. 48293). N.P. and D.V.C. acknowledge funding from Villum Fonden for the NEED project (no. 00027993) and from the Danish Council for Independent Research Technology and Production Sciences for the DFF—Research Project 3 (grant no. 00069 B). V.E. acknowledges funding from Villum Fonden for the IRIDE project (no. 00022862). N.G. and J.V. acknowledge funding from the GOA project ('Solarpaint') of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. D.J. acknowledges funding from the FWO Project (no. G093417N) from the Flemish Fund for Scientific Research. D.C. acknowledges TOP/BOF funding from the University of Antwerp. This project has received funding from the European Union’s Horizon 2020 Research Infrastructure—Integrating Activities for Advanced Communities—under grant agreement no. 823717-ESTEEM3. We thank T. D. Pomar and A. J. Bergne for English proofreading.; esteem3reported; esteem3TA | Approved | Most recent IF: NA | ||
Call Number | UA @ admin @ c:irua:190576 | Serial | 7129 | ||
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Author | Vega Ibañez, F.; Béché, A.; Verbeeck, J. | ||||
Title | Can a programmable phase plate serve as an aberration corrector in the transmission electron microscope (TEM)? | Type | A1 Journal article | ||
Year | 2022 | Publication | Microscopy and microanalysis | Abbreviated Journal | Microsc Microanal |
Volume | Issue | Pages | Pii S1431927622012260-10 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Current progress in programmable electrostatic phase plates raises questions about their usefulness for specific applications. Here, we explore different designs for such phase plates with the specific goal of correcting spherical aberration in the transmission electron microscope (TEM). We numerically investigate whether a phase plate could provide down to 1 angstrom ngstrom spatial resolution on a conventional uncorrected TEM. Different design aspects (fill factor, pixel pattern, symmetry) were evaluated to understand their effect on the electron probe size and current density. Some proposed designs show a probe size () down to 0.66 angstrom, proving that it should be possible to correct spherical aberration well past the 1 angstrom limit using a programmable phase plate consisting of an array of electrostatic phase-shifting elements. | ||||
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Language | Wos | 000849975400001 | Publication Date | 2022-09-21 | |
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ISSN | 1431-9276 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.8 | Times cited | 3 | Open Access | OpenAccess |
Notes | All authors acknowledge funding from the Flemish Research Fund under contract G042820N “Exploring adaptive optics in transmission electron microscopy”. J.V. acknowledges funding from the European Union’s Horizon 2020 Research Infrastructure – Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3 and from the University of Antwerp through a TOP BOF project.; esteem3reported; esteem3jra | Approved | Most recent IF: 2.8 | ||
Call Number | UA @ admin @ c:irua:190627 | Serial | 7134 | ||
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Author | Batuk, M.; Vandemeulebroucke, D.; Ceretti, M.; Paulus, W.; Hadermann, J. | ||||
Title | Topotactic redox cycling in SrFeO2.5+δ explored by 3D electron diffraction in different gas atmospheres | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal of materials chemistry A : materials for energy and sustainability | Abbreviated Journal | J Mater Chem A |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | For oxygen conducting materials applied in solid oxide fuel cells and chemical-looping processes, the understanding of the oxygen diffusion mechanism and the materials’ crystal structure at different stages of the redox reactions is a key parameter to control their performance. In this paper we report the first ever in situ 3D ED experiment in a gas environment and with it uncover the structure evolution of SrFeO2.5 as notably different from that reported from in situ X-ray and in situ neutron powder diffraction studies in gas environments. Using in situ 3D ED on submicron sized single crystals obtained from a high quality monodomain SrFeO2.5 single crystal , we observe the transformation under O2 flow of SrFeO2.5 with an intra- and interlayer ordering of the left and right twisted (FeO4) tetrahedral chains (space group Pcmb) into consecutively SrFeO2.75 with space group Cmmm (at 350°C, 33% O2) and SrFeO3-δ with space group Pm3 ̅m (at 400°C, 100% O2). Upon reduction in H2 flow, the crystals return to the brownmillerite structure with intralayer order, but without regaining the interlayer order of the pristine crystals. Therefore, redox cycling of SrFeO2.5 crystals in O2 and H2 introduces stacking faults into the structure, resulting in an I2/m(0βγ)0s symmetry with variable β. | ||||
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Language | Wos | 000891928400001 | Publication Date | 0000-00-00 | |
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ISSN | 2050-7488 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 11.9 | Times cited | Open Access | OpenAccess | |
Notes | Financial support is acknowledged from the FWO-Hercules fund I003218N ‘Infrastructure for imaging nanoscale processes in gas/vapor or liquid environments’, from the University of Antwerp through grant BOF TOP 38689. This work was supported by the European Commission Horizon 2020 NanED grant number 956099. Financial support from the French National Research Agency (ANR) through the project “Structural induced Electronic Complexity controlled by low temperature Topotactic Reaction” (SECTOR No. ANR-14-CE36- 0006-01) is gratefully acknowledged. | Approved | Most recent IF: 11.9 | ||
Call Number | EMAT @ emat @c:irua:192325 | Serial | 7229 | ||
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Author | Parastaev, A.; Muravev, V.; Osta, E.H.; Kimpel, T.F.; Simons, J.F.M.; van Hoof, A.J.F.; Uslamin, E.; Zhang, L.; Struijs, J.J.C.; Burueva, D.B.; Pokochueva, E.V.; Kovtunov, K.V.; Koptyug, I.V.; Villar-Garcia, I.J.; Escudero, C.; Altantzis, T.; Liu, P.; Béché, A.; Bals, S.; Kosinov, N.; Hensen, E.J.M. | ||||
Title | Breaking structure sensitivity in CO2 hydrogenation by tuning metal–oxide interfaces in supported cobalt nanoparticles | Type | A1 Journal article | ||
Year | 2022 | Publication | Nature Catalysis | Abbreviated Journal | Nat Catal |
Volume | 5 | Issue | 11 | Pages | 1051-1060 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | A high dispersion of the active metal phase of transition metals on oxide supports is important when designing efficient heterogeneous catalysts. Besides nanoparticles, clusters and even single metal atoms can be attractive for a wide range of reactions. However, many industrially relevant catalytic transformations suffer from structure sensitivity, where reducing the size of the metal particles below a certain size substantially lowers catalytic performance. A case in point is the low activity of small cobalt nanoparticles in the hydrogenation of CO and CO2. Here we show how engineering of catalytic sites at the metal–oxide interface in cerium oxide–zirconium dioxide (ceria–zirconia)-supported cobalt can overcome this structure sensitivity. Few-atom cobalt clusters dispersed on 3 nm cobalt(II)-oxide particles stabilized by ceria–zirconia yielded a highly active CO2 methanation catalyst with a specific activity higher than that of larger particles under the same conditions. | ||||
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Language | Wos | 000884939300006 | Publication Date | 2022-11-17 | |
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ISSN | 2520-1158 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 37.8 | Times cited | 32 | Open Access | OpenAccess |
Notes | This research was supported by the Applied and Engineering Sciences division of the Netherlands Organization for Scientific Research through the Alliander (now Qirion) Perspective program on Plasma Conversion of CO2. We acknowledge Diamond Light Source for time on beamline B18 under proposal SP20715-1. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO) and T.A. acknowledges funding from the University of Antwerp Research fund (BOF). A.B. received funding from the European Union under grant agreement No 823717 – ESTEEM3. The authors acknowledge funding through the Hercules grant (FWO, University of Antwerp) I003218N “Infrastructure for imaging nanoscale processes in gas/vapour or liquid environments”. I.V.K., D.B.B., and E.V.P. acknowledge the Russian Ministry of Science and Higher Education (contract 075-15-2021-580) for financial support of parahydrogen-based studies. Experiments using synchrotron radiation XPS were performed at the CIRCE beamline at ALBA Synchrotron with the collaboration of ALBA staff. F. Oropeza Palacio and Rim C.J. van de Poll are acknowledged for the help with RPES measurements.; esteem3reported; esteem3jra | Approved | Most recent IF: 37.8 | ||
Call Number | EMAT @ emat @c:irua:192068 | Serial | 7230 | ||
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Author | Martin, É.; Gossuin, Y.; Bals, S.; Kavak, S.; Vuong, Q.L. | ||||
Title | Monte Carlo simulations of the magnetic behaviour of iron oxide nanoparticle ensembles: taking size dispersion, particle anisotropy, and dipolar interactions into account | Type | A1 Journal article | ||
Year | 2022 | Publication | European physical journal : B : condensed matter and complex systems | Abbreviated Journal | Eur Phys J B |
Volume | 95 | Issue | 12 | Pages | 201 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In this work, the magnetic properties of superparamagnetic iron oxide nanoparticles (SPIONs) submitted to an external magnetic field are studied using a Metropolis algorithm. The influence on the M(B) curves of the size distribution of the nanoparticles, of uniaxial anisotropy, and of dipolar interaction between the cores are examined, as well as the influence of drying the samples under a zero or non-zero magnetic field. It is shown that the anisotropy impacts the shape of the magnetization curves, which then deviate from a pure Langevin behaviour, whereas the dipolar interaction has no influence on the curves at 300 K for small particles (with a radius of 3 nm). The fitting of the magnetization curves of particles with magnetic anisotropy to a Langevin model (including a size distribution of the particles) can then lead to erroneous values of the distribution parameters. The simulation results are qualitatively compared to experimental results obtained for iron oxide nanoparticles (with a 3.21 nm median radius). | ||||
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Language | Wos | 000901937400001 | Publication Date | 2022-12-21 | |
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ISSN | 1434-6028 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 1.6 | Times cited | Open Access | OpenAccess | |
Notes | The authors would like to thank Sophie Laurent from the University of Mons for the access to the Dynamic Light Scattering equipment. Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (C ´ ECI), funded by the ´ Fonds de la Recherche Scientifique de Belgique (F.R.S.- FNRS) under Grant No. 2.5020.11 and by the Walloon Region. | Approved | Most recent IF: 1.6 | ||
Call Number | EMAT @ emat @c:irua:192706 | Serial | 7232 | ||
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Author | Wang, J.; Zhang, K.; Kavak, S.; Bals, S.; Meynen, V. | ||||
Title | Modifying the Stöber Process: Is the Organic Solvent Indispensable? | Type | A1 Journal Article | ||
Year | 2022 | Publication | Chemistry-A European Journal | Abbreviated Journal | Chem-Eur J |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The Stöber method is one of the most important and fundamental processes for the synthesis of inorganic (nano)materials but has the drawback of using a large amount of organic solvent. Herein, ethanol was used as an example to explore if the organic solvent in a typical Stöber method can be omitted. It was found that ethanol increases the particle size of the obtained silica spheres and aids the formation of uniform silica particles rather than forming a gel. Nevertheless, the results indicated that an organic solvent in the initial synthesis mixture is not indispensable. An initially immiscible synthesis method was discovered, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Moreover, this process can be of further value for the extension to synthesis processes of other materials based on the Stöber process. | ||||
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Language | Wos | 000898283500001 | Publication Date | 2022-12-14 | |
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ISSN | 0947-6539 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.3 | Times cited | 3 | Open Access | OpenAccess |
Notes | The authors are grateful to Alexander Vansant and Dr. Steven Mullens of VITO for their contributions to the DLS measurements in this paper. J.W acknowledges the State Scholarship funded by the China Scholarship Council (201806060123). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). S.K acknowledges the Flemish Fund for Scientific Research (FWO Flanders) through a PhD research grant (1181122N). | Approved | Most recent IF: 4.3 | ||
Call Number | EMAT @ emat @c:irua:191646 | Serial | 7233 | ||
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Author | Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. | ||||
Title | Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma | Type | A1 Journal article | ||
Year | 2022 | Publication | Chem | Abbreviated Journal | Chem |
Volume | 8 | Issue | 10 | Pages | 2797-2816 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We explorethepotentialofmicrowave(MW)-plasma-based in situ utilizationoftheMartianatmospherewithafocusonthenovelpos- sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen- ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse- verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation facilitatesthefixationoftheN2 fractionviaoxidationtoNOx. PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and 1.25g/h,respectively,arerecordedwithcorrespondingenergy costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2 productionratesare 30 timeshigherthanthosedemonstrated by MOXIE,whiletheNOx production raterepresentsan 7% fixa- tionoftheN2 fraction presentintheMartian atmosphere.MW- plasma-basedconversionthereforeshowsgreatpotentialasan in situ resourceutilization(ISRU)technologyonMarsinthatitsimulta- neouslyfixesN2 and producesO2. |
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Language | Wos | 000875346600005 | Publication Date | 2022-08-22 | |
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ISSN | 2451-9294 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 23.5 | Times cited | Open Access | OpenAccess | |
Notes | the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. | Approved | Most recent IF: 23.5 | ||
Call Number | PLASMANT @ plasmant @c:irua:192174 | Serial | 7243 | ||
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Author | Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O. | ||||
Title | The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions | Type | A1 Journal article | ||
Year | 2022 | Publication | Plasma Sources Science & Technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 31 | Issue | 9 | Pages | 095020 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented. | ||||
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Language | Wos | 000895762200001 | Publication Date | 2022-09-01 | |
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ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.8 | Times cited | Open Access | OpenAccess | |
Notes | Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ; | Approved | Most recent IF: 3.8 | ||
Call Number | PLASMANT @ plasmant @c:irua:192845 | Serial | 7245 | ||
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Author | De Weerdt, L.; De Jaeger, S.; Compernolle, T.; Van Passel, S. | ||||
Title | How an incineration tax changes waste management practices among firms | Type | A1 Journal Article | ||
Year | 2022 | Publication | Resources Conservation And Recycling | Abbreviated Journal | Resour Conserv Recy |
Volume | 180 | Issue | Pages | 106172 | |
Keywords | A1 Journal Article; Engineering Management (ENM) ; | ||||
Abstract | Sustainable management of industrial plastic waste is crucial in the transition to a circular economy. Today, most industrial plastic waste is incinerated, whereas it could be recycled. As a consequence, governments increasingly make use of incineration taxes to improve current waste management practices. This paper presents an econometric panel analysis that studies the effects of an incineration tax on industrial plastic waste in Flanders (Belgium). Not only is this study the first econometric analysis on industrial plastic waste management in which firm heterogeneity is explicitly taken into account by including firm-specific characteristics, but this study also provides policymakers with insights into the effectiveness of an incineration tax to change current waste management practices. Empirical estimates imply that heterogeneous firms generate industrial plastic waste in different ways and that heterogeneous firms reduce their waste generation in different ways after the incineration tax rate increases. The estimates also show that the unique decrease of the incineration tax in 2007, did not change waste management practices. These estimates show that firms do not disinvest or indicate that loss aversion theory, i.e. a preference for avoiding losses over acquiring equivalent gains, might apply to firms that are faced with environmental taxation in a waste management context. | ||||
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Language | Wos | Publication Date | 2022-01-19 | ||
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Series Volume | Series Issue ![]() |
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ISSN | 0921-3449 | ISBN | Additional Links | ||
Impact Factor | 13.2 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 13.2 | |||
Call Number | ENM @ enm @ | Serial | 7256 | ||
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Author | Birkholzer, Y.A.; Sotthewes, K.; Gauquelin, N.; Riekehr, L.; Jannis, D.; van der Minne, E.; Bu, Y.; Verbeeck, J.; Zandvliet, H.J.W.; Koster, G.; Rijnders, G. | ||||
Title | High-strain-induced local modification of the electronic properties of VO₂ thin films | Type | A1 Journal article | ||
Year | 2022 | Publication | ACS applied electronic materials | Abbreviated Journal | |
Volume | 4 | Issue | 12 | Pages | 6020-6028 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Vanadium dioxide (VO2) is a popular candidate for electronic and optical switching applications due to its well-known semiconductor-metal transition. Its study is notoriously challenging due to the interplay of long- and short-range elastic distortions, as well as the symmetry change and the electronic structure changes. The inherent coupling of lattice and electronic degrees of freedom opens the avenue toward mechanical actuation of single domains. In this work, we show that we can manipulate and monitor the reversible semiconductor-to-metal transition of VO2 while applying a controlled amount of mechanical pressure by a nanosized metallic probe using an atomic force microscope. At a critical pressure, we can reversibly actuate the phase transition with a large modulation of the conductivity. Direct tunneling through the VO2-metal contact is observed as the main charge carrier injection mechanism before and after the phase transition of VO2. The tunneling barrier is formed by a very thin but persistently insulating surface layer of the VO2. The necessary pressure to induce the transition decreases with temperature. In addition, we measured the phase coexistence line in a hitherto unexplored regime. Our study provides valuable information on pressure-induced electronic modifications of the VO2 properties, as well as on nanoscale metal-oxide contacts, which can help in the future design of oxide electronics. | ||||
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Language | Wos | 000890974900001 | Publication Date | 2022-11-18 | |
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ISSN | 2637-6113 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | 2 | Open Access | OpenAccess | |
Notes | This work received financial support from the project Green ICT (grant number 400.17.607) of the research program NWA, which is financed by the Dutch Research Council (NWO), Research Foundation Flanders (FWO grant number G0F1320N), and the European Union’s Horizon 2020 research and innovation program within a contract for Integrating Activities for Advanced Communities (grant number 823717 − ESTEEM3). The K2 camera was funded through the Research Foundation Flanders (FWO-Hercules grant number G0H4316N – “Direct electron detector for soft matter TEM”).; esteem3reported; esteem3jra | Approved | Most recent IF: NA | ||
Call Number | UA @ admin @ c:irua:192712 | Serial | 7309 | ||
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Author | Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. | ||||
Title | Clogging and unclogging of hydrocarbon-contaminated nanochannels | Type | A1 Journal article | ||
Year | 2022 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 13 | Issue | 49 | Pages | 11454-11463 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. | ||||
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Language | Wos | 000893147700001 | Publication Date | 2022-12-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.7 | |||
Call Number | UA @ admin @ c:irua:192815 | Serial | 7263 | ||
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Author | Thomassen, G.; Dewulf, J.; Van Passel, S. | ||||
Title | Prospective material and substance flow analysis of the end-of-life phase of crystalline silicon-based PV modules | Type | A1 Journal article | ||
Year | 2022 | Publication | Resources Conservation And Recycling | Abbreviated Journal | Resour Conserv Recy |
Volume | 176 | Issue | Pages | 105917 | |
Keywords | A1 Journal article; Engineering Management (ENM) | ||||
Abstract | The approaching end-of life phase of early installed PV modules gave rise to a variety of potential end-of-life strategies, ranging from basic generic waste management strategies to advanced case-specific recycling options. However, no comprehensive assessment on the full range of technological possibilities is available and only limited attention was given to the material recovery rates of these different technologies in light of circular economy. In addition, current material recovery rates are indifferent towards the material value and the value of their secondary applications. Based on an extensive literature review, ten end-of-life scenarios with potential learning effects are identified and their material flows are quantified using a combined material and substance flow analysis. Subsequently, material recovery rates from a mass, economic value and embodied energy perspective are calculated, incorporating the differences in secondary applications. The differences in the mass-based recovery rates of the seven end-of-life scenarios that did not have landfill or municipal waste incineration as the main destination were minimal, as 73-79% of the mass was recovered for the best-case learning scenario. For the economic value recovery rate (9-66%) and the embodied energy recovery rate (18-45%), more profound differences were found. The collection rate was identified as most crucial parameter for all end-of-life scenarios, learning scenarios and recycling indicators. The mass-based recovery rate might favor end-of-life scenarios that lead to dissipation of valuable materials in non-functional secondary applications. Additional targets are required to avoid cascading of valuable materials and to avoid the economic cost and environmental burden of virgin materials. | ||||
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Language | Wos | 000708339400003 | Publication Date | 2021-10-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 0921-3449 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.2 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 13.2 | |||
Call Number | UA @ admin @ c:irua:182462 | Serial | 6939 | ||
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Author | Meng, X.; Chen, S.; Peng, H.; Bai, H.; Zhang, S.; Su, X.; Tan, G.; Van Tendeloo, G.; Sun, Z.; Zhang, Q.; Tang, X.; Wu, J. | ||||
Title | Ferroelectric engineering : enhanced thermoelectric performance by local structural heterogeneity | Type | A1 Journal article | ||
Year | 2022 | Publication | Science China : materials | Abbreviated Journal | Sci China Mater |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Although traditional ferroelectric materials are usually dielectric and nonconductive, GeTe is a typical ferroelectric semiconductor, possessing both ferroelectric and semiconducting properties. GeTe is also a widely studied thermoelectric material, whose performance has been optimized by doping with various elements. However, the impact of the ferroelectric domains on the thermoelectric properties remains unclear due to the difficulty to directly observe the ferroelectric domains and their evolutions under actual working conditions where the material is exposed to high temperatures and electric currents. Herein, based on in-situ investigations of the ferroelectric domains and domain walls in both pure and Sb-doped GeTe crystals, we have been able to analyze the dynamic evolution of the ferroelectric domains and domain walls, exposed to an electric field and temperature. Local structural heterogeneities and nano-sized ferroelectric domains are generated due to the interplay of the Sb3+ dopant and the Ge-vacancies, leading to the increased number of charged domain walls and a much improved thermoelectric performance. This work reveals the fundamental mechanism of ferroelectric thermoelectrics and provides insights into the decoupling of previously interdependent properties such as thermo-power and electrical conductivity. | ||||
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Language | Wos | 000749973500001 | Publication Date | 2022-02-02 | |
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Series Volume | Series Issue ![]() |
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ISSN | 2095-8226; 2199-4501 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.1 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 8.1 | |||
Call Number | UA @ admin @ c:irua:186429 | Serial | 6959 | ||
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Author | Lu, W.; Cui, W.; Zhao, W.; Lin, W.; Liu, C.; Van Tendeloo, G.; Sang, X.; Zhao, W.; Zhang, Q. | ||||
Title | In situ atomistic insight into magnetic metal diffusion across Bi0.5Sb1.5Te3 quintuple layers | Type | A1 Journal article | ||
Year | 2022 | Publication | Advanced Materials Interfaces | Abbreviated Journal | Adv Mater Interfaces |
Volume | Issue | Pages | 2102161 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Diffusion and occupancy of magnetic atoms in van der Waals (VDW) layered materials have significant impact on applications such as energy storage, thermoelectrics, catalysis, and topological phenomena. However, due to the weak VDW bonding, most research focus on in-plane diffusion within the VDW gap, while out-of-plane diffusion has rarely been reported. Here, to investigate out-of-plane diffusion in VDW-layered Bi2Te3-based alloys, a Ni/Bi0.5Sb1.5Te3 heterointerface is synthesized by depositing magnetic Ni metal on a mechanically exfoliated Bi0.5Sb1.5Te3 (0001) substrate. Diffusion of Ni atoms across the Bi0.5Sb1.5Te3 quintuple layers is directly observed at elevated temperatures using spherical-aberration-corrected scanning transmission electron microscopy (STEM). Density functional theory calculations demonstrate that the diffusion energy barrier of Ni atoms is only 0.31-0.45 eV when they diffuse through Te-3(Bi, Sb)(3) octahedron chains. Atomic-resolution in situ STEM reveals that the distortion of the Te-3(Bi, Sb)(3) octahedron, induced by the Ni occupancy, drives the formation of coherent NiM (M = Bi, Sb, Te) at the heterointerfaces. This work can lead to new strategies to design novel thermoelectric and topological materials by introducing magnetic dopants to VDW-layered materials. | ||||
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Language | Wos | 000751742300001 | Publication Date | 2022-02-07 | |
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ISSN | 2196-7350 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.4 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 5.4 | |||
Call Number | UA @ admin @ c:irua:186421 | Serial | 6960 | ||
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Author | Sun, C.; Liao, X.; Peng, H.; Zhang, C.; Van Tendeloo, G.; Zhao, Y.; Wu, J. | ||||
Title | Interfacial gliding-driven lattice oxygen release in layered cathodes | Type | A1 Journal article | ||
Year | 2022 | Publication | Cell reports physical science | Abbreviated Journal | |
Volume | 3 | Issue | 1 | Pages | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The oxygen release of layered cathodes causes many battery failures, but the underlying mechanism in an actual working cathode is still elusive as it involves secondary agglomerates that introduce complicated boundary structures. Here, we report a general structure instability on the mismatch boundaries driven by interfacial gliding-it introduces a shear stress causing a distortion of the metal-oxygen octahedra framework that reduces its kinetic stability. The migration of cations and diffusion of oxygen vacancies continue to degrade the whole particle from the boundary to the interior, followed by the formation of nano-sized cracks on the fast-degrading interfaces. This work reveals a robust chemical and mechanical interplay on the oxygen release inherent to the intergranular boundaries of layered cathodes. It also suggests that radially patterned columnar grains with low-angle planar boundaries would be an efficient approach to mitigate the boundary oxygen release. | ||||
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Language | Wos | 000745659500012 | Publication Date | 2021-12-20 | |
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ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
Impact Factor | Times cited | Open Access | OpenAccess | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:186420 | Serial | 6961 | ||
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Author | Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. | ||||
Title | Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ | Type | A1 Journal article | ||
Year | 2022 | Publication | Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) | Abbreviated Journal | Acta Crystallogr B |
Volume | 78 | Issue | 1 | Pages | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1). | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000752899700003 | Publication Date | 2022-01-18 | |
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Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2052-5206 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.9 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 1.9 | |||
Call Number | UA @ admin @ c:irua:186529 | Serial | 6962 | ||
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Author | Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. | ||||
Title | Coulomb impurity on a Dice lattice : atomic collapse and bound states | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 105 | Issue | 3 | Pages | 035427 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000749375200002 | Publication Date | 2022-01-28 | |
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Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 3 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:186387 | Serial | 6977 | ||
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Author | Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L. | ||||
Title | Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 105 | Issue | 2 | Pages | 024407 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices. | ||||
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Language | Wos | 000742384700001 | Publication Date | 2022-01-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
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ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 13 | Open Access | Not_Open_Access: Available from 06.07.2202 |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:186514 | Serial | 6991 | ||
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Author | Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
Volume | 572 | Issue | Pages | 151361 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. | ||||
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Language | Wos | 000723664000006 | Publication Date | 2021-10-01 | |
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Series Volume | Series Issue ![]() |
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ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:184752 | Serial | 6993 | ||
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Author | Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. | ||||
Title | First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 105 | Issue | 1 | Pages | 014107 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. | ||||
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Language | Wos | 000747398100004 | Publication Date | 2022-01-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 5 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:186388 | Serial | 6994 | ||
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Author | Pandey, T.; Peeters, F.M.; Milošević, M.V. | ||||
Title | Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers | Type | A1 Journal article | ||
Year | 2022 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
Volume | 9 | Issue | 1 | Pages | 015034 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000735170300001 | Publication Date | 2021-12-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.5 | Times cited | 2 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 5.5 | |||
Call Number | UA @ admin @ c:irua:184642 | Serial | 7010 | ||
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Author | Arslan Irmak, E. | ||||
Title | Modelling three-dimensional nanoparticle transformations based on quantitative transmission electron microscopy | Type | Doctoral thesis | ||
Year | 2022 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 169 p. | ||
Keywords | Doctoral thesis; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nanomaterials are materials that have at least one dimension in the nanometer length scale, which corresponds to a billionth of a meter. When three dimensions are confined to the nanometer scale, these materials are referred to as nanoparticles. These materials are of great interest since they exhibit unique physical and chemical properties that cannot be observed for bulk systems. Due to their unique and often superior properties, nanomaterials have become central in the field of electronics, catalysis, and medicine. Moreover, they are expected to be one of the most promising systems to tackle many challenges that our society is facing, such as reducing the emission of greenhouse gases and finding effective treatments for cancer. The unique properties of nanomaterials are linked to their size, shape, structure, and composition. If one is able to measure the positions of the atoms, their chemical nature, and the bonding between them, it becomes possible to predict the physicochemical properties of nanomaterials. In this manner, the development of novel nanostructures can be triggered. However, the morphology and structure of nanomaterials are highly sensitive to the conditions for relevant applications, such as elevated temperatures or intense light illumination. Furthermore, any small change in the local structure at higher temperatures or pressures may significantly modify their performance. Hence, three-dimensional (3D) characterization of nanomaterials under application-relevant conditions is important in designing them with desired functional properties for specific applications. Among different structural characterization approaches, transmission electron microscopy (TEM) is one of the most efficient and versatile tools to investigate the structure and composition of nanomaterials since it can provide atomically resolved images, which are sensitive to the local 3D structure of the investigated sample. However, TEM only provides two-dimensional (2D) images of the 3D nanoparticle, which may lead to an incomplete understanding of their structure-property relationship. The most known and powerful technique for the 3D characterization of nanomaterials is electron tomography, where the images of a nanostructured material taken from different directions are mathematically combined to retrieve its 3D structure. Although these experiments are already state-of-the-art, 3D characterization by TEM is typically performed under ultra-high vacuum conditions and at room temperature. Such conditions are unfortunately not sufficient to understand transformations during synthesis or applications of nanomaterials. This limitation can be overcome by in situ TEM where external stimuli, such as heat, gas, and liquids, can be controllably introduced inside the TEM using specialized holders. However, there are some technical limitations to successful perform 3D in situ electron tomography experiments. For example, the long acquisition time required to collect a tilt series limits this technique when one wants to observe 3D dynamic changes with atomic resolution. A solution for this problem is the estimation of the 3D structure of nanomaterials from 2D projection images acquired along a single viewing direction. For this purpose, annular dark field scanning TEM (ADF STEM) imaging mode provides a valuable tool for quantitative structural investigation of nanomaterials from single 2D images due to its thickness and mass sensitivity. For quantitative analysis, an ADF STEM image is considered as a 2D array of pixels where relative variation of pixel intensity values is proportional to the total number of atoms and the atomic number of the elements in the sample. By applying advanced statistical approaches to these images, structural information, such as the number or types of atoms, can be retrieved with high accuracy and precision. The outcome can then be used to build a 3D starting model for energy minimization by atomistic simulations, for example, molecular dynamics simulations or the Monte Carlo method. However, this methodology needs to be further evaluated for in situ experiments. This thesis is devoted to presenting robust approaches to accurately define the 3D atomic structure of nanoparticles under application-relevant conditions and understand the mechanism behind the atomic-scale dynamics in nanoparticles in response to environmental stimuli. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:188295 | Serial | 7063 | ||
Permanent link to this record | |||||
Author | Idrissi, H.; Carrez, P.; Cordier, P. | ||||
Title | On amorphization as a deformation mechanism under high stresses | Type | A1 Journal article | ||
Year | 2022 | Publication | Current opinion in solid state and materials science | Abbreviated Journal | Curr Opin Solid St M |
Volume | 26 | Issue | 1 | Pages | 100976-17 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In this paper we review the work related to amorphization under mechanical stress. Beyond pressure, we highlight the role of deviatoric or shear stresses. We show that the most recent works make amorphization appear as a deformation mechanism in its own right, in particular under extreme conditions (shocks, deformations under high stresses, high strain-rates). | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000779433300002 | Publication Date | 2022-01-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 1359-0286 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 11 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 11 | |||
Call Number | UA @ admin @ c:irua:188014 | Serial | 7064 | ||
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Author | Sun, C.; Street, M.; Zhang, C.; Van Tendeloo, G.; Zhao, W.; Zhang, Q. | ||||
Title | Boron structure evolution in magnetic Cr₂O₃ thin films | Type | A1 Journal article | ||
Year | 2022 | Publication | Materials Today Physics | Abbreviated Journal | |
Volume | 27 | Issue | Pages | 100753-100757 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000827323200003 | Publication Date | 2022-06-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2542-5293 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 11.5 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 11.5 | |||
Call Number | UA @ admin @ c:irua:189660 | Serial | 7078 | ||
Permanent link to this record | |||||
Author | Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M. | ||||
Title | Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions | Type | A1 Journal article | ||
Year | 2022 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 61 | Issue | 14 | Pages | 5637-5652 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000789034200023 | Publication Date | 2022-04-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.6 | Times cited | 3 | Open Access | Not_Open_Access |
Notes | The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results. | Approved | Most recent IF: 4.6 | ||
Call Number | UA @ admin @ c:irua:188631 | Serial | 7079 | ||
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Author | Poulain, R.; Lumbeeck, G.; Hunka, J.; Proost, J.; Savolainen, H.; Idrissi, H.; Schryvers, D.; Gauquelin, N.; Klein, A. | ||||
Title | Electronic and chemical properties of nickel oxide thin films and the intrinsic defects compensation mechanism | Type | A1 Journal article | ||
Year | 2022 | Publication | ACS applied electronic materials | Abbreviated Journal | |
Volume | 4 | Issue | 6 | Pages | 2718-2728 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Although largely studied, contradictory results on nickel oxide (NiO) properties can be found in the literature. We herein propose a comprehensive study that aims at leveling contradictions related to NiO materials with a focus on its conductivity, surface properties, and the intrinsic charge defects compensation mechanism with regards to the conditions preparation. The experiments were performed by in situ photo-electron spectroscopy, electron energy loss spectroscopy, and optical as well as electrical measurements on polycrystalline NiO thin films prepared under various preparation conditions by reactive sputtering. The results show that surface and bulk properties were strongly related to the deposition temperature with in particular the observation of Fermi level pinning, high work function, and unstable oxygen-rich grain boundaries for the thin films produced at room temperature but not at high temperature (>200 degrees C). Finally, this study provides substantial information about surface and bulk NiO properties enabling to unveil the origin of the high electrical conductivity of room temperature NiO thin films and also for supporting a general electronic charge compensation mechanism of intrinsic defects according to the deposition temperature. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000819431200001 | Publication Date | 2022-06-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2637-6113 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | Not_Open_Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:189555 | Serial | 7081 | ||
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Author | Vishwakarma, M.; Batra, Y.; Hadermann, J.; Singh, A.; Ghosh, A.; Mehta, B.R. | ||||
Title | Exploring the role of graphene oxide as a co-catalyst in the CZTS photocathodes for improved photoelectrochemical properties | Type | A1 Journal article | ||
Year | 2022 | Publication | ACS applied energy materials | Abbreviated Journal | |
Volume | 5 | Issue | 6 | Pages | 7538-7549 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The hydrogen evolution properties of CZTS heterostructure photocathodes are reported with graphene oxide (GO) as a co-catalyst layer coated by a drop-cast method and an Al2O3 protection layer fabricated using atomic layer deposition. In the CZTS absorber, a minor deviation from stoichiometry across the cross section of the thin film results in nanoscale growth of spurious phases, but the kesterite phase remains the dominant phase. We have investigated the band alignment parameters such as the band gap, work function, and Fermi level position that are crucial for making kesterite-based heterostructure devices. The photocurrent density in the photocathode CZTS/CdS/ZnO is found to be improved to -4.71 mAmiddotcm(-2) at -0.40 V-RHE, which is 3 times that of the pure CZTS. This enhanced photoresponse can be attributed to faster carrier separation at p-n junction regions driven by upward band bending at CZTS grain boundaries and the ZnO layer. GO as a co-catalyst over the heterostructure photocathode significantly improves the photocurrent density to -6.14 mAmiddotcm(-2) at -0.40 V-RHE by effective charge migration in the CZTS/CdS/ZnO/GO configuration, but the onset potential shifts only after application of the Al2O3 protection layer. Significant photocurrents of -29 mAmiddotcm(-2) at -0.40 V-RHE and -8 mAmiddotcm(-2) at 0 V-RHE are observed, with an onset potential of 0.7 V-RHE in CZTS/CdS/ZnO/GO/Al2O3. The heterostructure configuration and the GO co-catalyst reduce the charge-transfer resistance, while the Al2O3 top layer provides a stable photocurrent for a prolonged time (similar to 16 h). The GO co-catalyst increases the flat band potential from 0.26 to 0.46 V-RHE in CZTS/CdS/ZnO/GO, which supports the bias-induced band bending at the electrolyte-electrode interface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000820418400001 | Publication Date | 2022-05-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue ![]() |
Edition | |||
ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.4 | |||
Call Number | UA @ admin @ c:irua:189666 | Serial | 7082 | ||
Permanent link to this record |