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Author Ramaneti, R.; Sankaran, K.J.; Korneychuk, S.; Yeh, C.J.; Degutis, G.; Leou, K.C.; Verbeeck, J.; Van Bael, M.K.; Lin, I.N.; Haenen, K. url  doi
openurl 
  Title Vertically aligned diamond-graphite hybrid nanorod arrays with superior field electron emission properties Type A1 Journal article
  Year 2017 Publication APL materials Abbreviated Journal Apl Mater  
  Volume 5 Issue 6 Pages 066102  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract A “patterned-seeding technique” in combination with a “nanodiamond masked reactive ion etching process” is demonstrated for fabricating vertically aligned diamond-graphite hybrid (DGH) nanorod arrays. The DGH nanorod arrays possess superior field electron emission (FEE) behavior with a low turn-on field, long lifetime stability, and large field enhancement factor. Such an enhanced FEE is attributed to the nanocomposite nature of theDGHnanorods, which contain sp(2)-graphitic phases in the boundaries of nano-sized diamond grains. The simplicity in the nanorod fabrication process renders the DGH nanorods of greater potential for the applications as cathodes in field emission displays and microplasma display devices. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000404623000002 Publication Date 2017-06-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2166-532x ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.335 Times cited 16 Open Access  
  Notes The authors would like to thank the Methusalem “NANO” network for financial support and Mr. B. Ruttens and Professor Jan D'Haen for technical and experimental assistance. K.J. Sankaran is a Postdoctoral Fellow of the Research Foundation-Flanders (FWO). Approved Most recent IF: 4.335  
  Call Number UA @ admin @ c:irua:152633 Serial 5369  
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Author Liao, Z.; Gauquelin, N.; Green, R.J.; Macke, S.; Gonnissen, J.; Thomas, S.; Zhong, Z.; Li, L.; Si, L.; Van Aert, S.; Hansmann, P.; Held, K.; Xia, J.; Verbeeck, J.; Van Tendeloo, G.; Sawatzky, G.A.; Koster, G.; Huijben, M.; Rijnders, G. pdf  doi
openurl 
  Title Thickness dependent properties in oxide heterostructures driven by structurally induced metal-oxygen hybridization variations Type A1 Journal article
  Year 2017 Publication Advanced functional materials Abbreviated Journal Adv Funct Mater  
  Volume 27 Issue 17 Pages 1606717  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Thickness-driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry, or rather to a change of structure with varying film thickness. Here, this study presents direct evidence for the relaxation of oxygen-2p and Mn-3d orbital (p-d) hybridization coupled to the layer-dependent octahedral tilts within a La2/3Sr1/3MnO3 film driven by interfacial octahedral coupling. An enhanced Curie temperature is achieved by reducing the octahedral tilting via interface structure engineering. Atomically resolved lattice, electronic, and magnetic structures together with X-ray absorption spectroscopy demonstrate the central role of thickness-dependent p-d hybridization in the widely observed dimensionality effects present in correlated oxide heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400449200011 Publication Date 2017-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1616-301x ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited 55 Open Access  
  Notes M.H., G.K., and G.R. acknowledge funding from DESCO program of the Dutch Foundation for Fundamental Research on Matter (FOM) with financial support from the Netherlands Organization for Scientific Research (NWO). This work was funded by the European Union Council under the 7th Framework Program (FP7) Grant No. NMP3-LA-2010-246102 IFOX. J.V. and S.V.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (Grant Nos. G.0044.13N, G.0374.13N, G.0368.15N, and G.0369.15N). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX. N.G., J.G., S.V.A., and J.V. acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483-ESTEEM2). The Canadian work was supported by NSERC and the Max Planck-UBC Centre for Quantum Materials. Some experiments for this work were performed at the Canadian Light Source, which was funded by the Canada Foundation for Innovation, NSERC, the National Research Council of Canada, the Canadian Institutes of Health Research, the Government of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:152640 Serial 5367  
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Author Van Tendeloo, L.; Wangermez, W.; Vandekerkhove, A.; Willhammar, T.; Bals, S.; Maes, A.; Martens, J.A.; Kirschhock, C.E.A.; Breynaert, E. url  doi
openurl 
  Title Postsynthetic high-alumina zeolite crystal engineering in organic free hyper-alkaline media Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 29 Issue 29 Pages 629-638  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Postsynthetic modification of high -alumina zeolites in hyper alkaline media can be tailored toward alteration of framework topology, crystal size and morphology, or desired Si/A1 ratio. FAU, EMT, MAZ, KFI, HEU, and LTA starting materials were treated with 1.2 M MOH (M = Na, K, RE, or Cs), leading to systematic ordered porosity or fully transformed frameworks with new topology and adjustable Si/Al ratio. In addition to the versatility of this tool for zeolite crystal engineering, these alterations improve understanding of the crystal chemistry. Such knowledge can guide further development in zeolite crystal engineering. Postsynthetic alteration also provides insight on the long-term stability of aluminosilicate zeolites that are used as a sorption sink in concrete -based waste disposal facilities in harsh alkaline conditions.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000392891700021 Publication Date 2016-12-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 16 Open Access OpenAccess  
  Notes ; This work was supported by long-term structural funding by the Flemish Government (Methusalem grant of Prof. J. Martens) and by ONDRAF/NIRAS, the Belgian Agency for Radioactive Waste and Fissile Materials, as part of the program on surface disposal of Belgian Category A waste. The Belgian government is acknowledged for financing the interuniversity poles of attraction (IAP-PAI). S.B. acknowledges financial support from European Research Council (ERC Advanced Grant No. 24691-COUNTATOMS, ERC Starting Grant No. 335078-COLOURATOMS). ; Ecas_Sara Approved Most recent IF: 9.466  
  Call Number UA @ lucian @ c:irua:152674UA @ admin @ c:irua:152674 Serial 5145  
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Author Peters, J.L.; Altantzis, T.; Lobato, I.; Jazi, M.A.; van Overbeek, C.; Bals, S.; Vanmaekelbergh, D.; Sinai, S.B. url  doi
openurl 
  Title Mono- and Multilayer Silicene-Type Honeycomb Lattices by Oriented Attachment of PbSe Nanocrystals: Synthesis, Structural Characterization, and Analysis of the Disorder Type A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 30 Pages 4831-4837  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nanocrystal (NC) solids are commonly prepared from nonpolar organic NC suspensions. In many cases, the capping on the NC surface is preserved and forms a barrier between the NCs. More recently, superstructures with crystalline connections between the NCs, implying the removal of the capping, have been reported, too. Here, we present large-scale uniform superstructures of attached PbSe NCs with a silicene-type honeycomb geometry, resulting from solvent evaporation under nearly reversible conditions. We also prepared multilayered silicene honeycomb structures by using larger amounts of PbSe NCs. We show that the two-dimensional silicene superstructures can be seen as a crystallographic slice from a 3-D simple cubic structure. We describe the disorder in the silicene lattices in terms of the nanocrystals position and their atomic alignment. The silicene honeycomb sheets are large enough to be used in transistors and optoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440105500042 Publication Date 2018-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 33 Open Access OpenAccess  
  Notes The authors acknowledge funding from the European Commission (Grant EUSMI 731019). S.B. acknowledges funding from the European Research Council (Grant 335078 COLOURATOM). T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the Grant Agreement No. 731019 EUSMI. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ecas_sara Approved Most recent IF: 9.466  
  Call Number EMAT @ emat @c:irua:152997UA @ admin @ c:irua:152997 Serial 5011  
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Author Wu, S.-M.; Liu, X.-L.; Lian, X.-L.; Tian, G.; Janiak, C.; Zhang, Y.-X.; Lu, Y.; Yu, H.-Z.; Hu, J.; Wei, H.; Zhao, H.; Chang, G.-G.; Van Tendeloo, G.; Wang, L.-Y.; Yang, X.-Y.; Su, B.-L. pdf  doi
openurl 
  Title Homojunction of oxygen and titanium vacancies and its interfacial n-p effect Type A1 Journal article
  Year 2018 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume 30 Issue 32 Pages 1802173  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The homojunction of oxygen/metal vacancies and its interfacial n-p effect on the physiochemical properties are rarely reported. Interfacial n-p homojunctions of TiO2 are fabricated by directly decorating interfacial p-type titanium-defected TiO2 around n-type oxygen-defected TiO2 nanocrystals in amorphous-anatase homogeneous nanostructures. Experimental measurements and theoretical calculations on the cell lattice parameters show that the homojunction of oxygen and titanium vacancies changes the charge density of TiO2; a strong EPR signal caused by oxygen vacancies and an unreported strong titanium vacancies signal of 2D H-1 TQ-SQ MAS NMR are present. Amorphous-anatase TiO2 shows significant performance regarding the photogeneration current, photocatalysis, and energy storage, owing to interfacial n-type to p-type conductivity with high charge mobility and less structural confinement of amorphous clusters. A new homojunction of oxygen and titanium vacancies concept, characteristics, and mechanism are proposed at an atomic-/nanoscale to clarify the generation of oxygen vacancies and titanium vacancies as well as the interface electron transfer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000440813300022 Publication Date 2018-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 19.791 Times cited 39 Open Access Not_Open_Access  
  Notes ; This work was supported by National Key R&D Program of China (2017YFC1103800), National SFC (U1662134, U1663225, 51472190, 51611530672, 21711530705, 51503166, 21706199), ISTCP (2015DFE52870), PCSIRT (IRT_15R52), HPNSF (2016CFA033, 2017CFB487), and SKLPPC (PPC2016007). ; Approved Most recent IF: 19.791  
  Call Number UA @ lucian @ c:irua:153106 Serial 5105  
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Author Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S. pdf  doi
openurl 
  Title Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod Type A1 Journal article
  Year 2018 Publication Advanced Optical Materials Abbreviated Journal Adv Opt Mater  
  Volume 6 Issue 15 Pages 1800440  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440815200023 Publication Date 2018-05-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2195-1071 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.875 Times cited 37 Open Access Not_Open_Access  
  Notes ; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; Approved Most recent IF: 6.875  
  Call Number UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 Serial 5082  
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Author Morozov, V.; Deyneko, D.; Basoyich, O.; Khaikina, E.G.; Spassky, D.; Morozov, A.; Chernyshev, V.; Abakumov, A.; Hadermann, J. pdf  doi
openurl 
  Title Incommensurately modulated structures and luminescence properties of the AgxSm(2-x)/3WO4 (x=0.286, 0.2) scheelites as thermographic phosphors Type A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 14 Pages 4788-4798  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Ag+ for Sm3+ substitution in the scheelite-type AgxSm(2-x)/3 square(1-2x)/3WO4 tungstates has been investigated for its influence on the cation-vacancy ordering and luminescence properties. A solid state method was used to synthesize the x = 0.286 and x = 0.2 compounds, which exhibited (3 + 1)D incommensurately modulated structures in the transmission electron microscopy study. Their structures were refined using high resolution synchrotron powder X-ray diffraction data. Under near-ultraviolet light, both compounds show the characteristic emission lines for (4)G(5/2) -> H-6(J) (J = 5/2, 7/2, 9/2, and 11/2) transitions of the Sm3+ ions in the range 550-720 nm, with the J = 9/2 transition at the similar to 648 nm region being dominant for all photoluminescence spectra. The intensities of the (4)G(5/2) -> H-6(9/2) and (4)G(5/2) -> H-6(7/2) bands have different temperature dependencies. The emission intensity ratios (R) for these bands vary reproducibly with temperature, allowing the use of these materials as thermographic phosphors.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000440105500037 Publication Date 2018-06-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 2 Open Access Not_Open_Access  
  Notes ; This research was supported by FWO (Project G039211N), Flanders Research Foundation. The research was carried out within the state assignment of FASO of Russia (Themes No. 0339-2016-0007). V.M. thanks the Russian Foundation for Basic Research (Grant 18-03-00611) for financial support. E.G.K. and O.B. acknowledge financial support from the Russian Foundation for Basic Research (Grant 16-03-00510). D.D. thanks the Foundation of the Russian Federation President (Grant MK-3502.2018.5) for financial support. We are grateful to the ESRF for granting the beamtime. V.C. is grateful for the financial support of the Russian Ministry of Science and Education (Project No. RFMEFI61616X0069). We are grateful to the ESRF for the access to ID22 station (experiment MA-3313). ; Approved Most recent IF: 9.466  
  Call Number UA @ lucian @ c:irua:153156 Serial 5107  
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Author van der Burgt, J.S.; Geuchies, J.J.; van der Meer, B.; Vanrompay, H.; Zanaga, D.; Zhang, Y.; Albrecht, W.; Petukhov, A.V.; Filion, L.; Bals, S.; Swart, I.; Vanmaekelbergh, D. url  doi
openurl 
  Title Cuboidal supraparticles self-assembled from cubic CsPbBr3 perovskite nanocrystals Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 122 Pages 15706-15712  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Colloidal CsPbBr3 nanocrystals (NCs) have emerged as promising candidates for various opto-electronic applications, such as light-emitting diodes, photodetectors, and solar cells. Here, we report on the self-assembly of cubic NCs from an organic suspension into ordered cuboidal supraparticles (SPs) and their structural and optical properties. Upon increasing the NC concentration or by addition of a nonsolvent, the formation of the SPs occurs homogeneously in the suspension, as monitored by in situ X-ray scattering measurements. The three-dimensional structure of the SPs was resolved through high-angle annular dark-field scanning transmission electron microscopy and electron tomography. The NCs are atomically aligned but not connected. We characterize NC vacancies on superlattice positions both in the bulk and on the surface of the SPs. The occurrence of localized atomic-type NC vacancies-instead of delocalized ones-indicates that NC-NC attractions are important in the assembly, as we verify with Monte Carlo simulations. Even when assembled in SPs, the NCs show bright emission, with a red shift of about 30 meV compared to NCs in suspension.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000439003600071 Publication Date 2018-06-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 60 Open Access OpenAccess  
  Notes ; The authors thank Dr. Rajeev Dattani and Jacques Gorini from the ID02 beamline of the ESRF for their excellent assistance during the X-ray scattering experiments. We also thank Carlo van Overbeek, P. Tim Prins, and Federico Montanarella for their support during the synchrotron experiments. The authors gratefully acknowledge Prof. Dr. Alfons van Blaaderen for fruitful discussions. D.V. acknowledges funding from NWO-CW TOPPUNT “Superficial superstructures.” J.J.G. acknowledges the joint Debye and ESRF graduate programs for the financial support. H.V. gratefully acknowledges the financial support by the Flemish Fund for Scientific Research (FWO grant 1S32617NN). S.B. acknowledges the financial support from the European Research Council (ERC Starting grant # 335078-COLOURATOMS). Y.Z. acknowledges the financial support from the European Union's Horizon 2020 research and innovation program, under the Marie Sklodowska-Curie grant agreement #665501 through a FWO [PEGASUS]2 Marie Sklodowska-Curie fellowship (12U4917N). W.A. acknowledges the financial support from the European Research Council under the European Unions Seventh Framework Program (FP-2007-2013)/ERC Advanced grant agreement 291667 HierarSACol. ; ecas_Sara Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:153161UA @ admin @ c:irua:153161 Serial 5087  
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Author Ren, Z.; Wu, M.; Chen, X.; Li, W.; Li, M.; Wang, F.; Tian, H.; Chen, J.; Xie, Y.; Mai, J.; Li, X.; Lu, X.; Lu, Y.; Zhang, H.; Van Tendeloo, G.; Zhang, Z.; Han, G. pdf  doi
openurl 
  Title Electrostatic force-driven oxide heteroepitaxy for interface control Type A1 Journal article
  Year 2018 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume 30 Issue 38 Pages 1707017  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Oxide heterostructure interfaces create a platform to induce intriguing electric and magnetic functionalities for possible future devices. A general approach to control growth and interface structure of oxide heterostructures will offer a great opportunity for understanding and manipulating the functionalities. Here, it is reported that an electrostatic force, originating from a polar ferroelectric surface, can be used to drive oxide heteroepitaxy, giving rise to an atomically sharp and coherent interface by using a low-temperature solution method. These heterostructures adopt a fascinating selective growth, and show a saturation thickness and the reconstructed interface with concentrated charges accumulation. The ferroelectric polarization screening, developing from a solid-liquid interface to the heterostructure interface, is decisive for the specific growth. At the interface, a charge transfer and accumulation take place for electrical compensation. The facile approach presented here can be extremely useful for controlling oxide heteroepitaxy and producing intriguing interface functionality via electrostatic engineering.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000444671900002 Publication Date 2018-08-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 19.791 Times cited 4 Open Access Not_Open_Access  
  Notes ; Z.H.R., M.J.W., and X.C. contributed equally to this work. This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 51232006, 51472218, 11474249, 61574123, 11374009, and 11234011), the National 973 Program of China (Grant No. 2015CB654901), National Young 1000 Talents Program of China, the Fundamental Research Funds for the Central Universities (Grant No. 2017FZA4008), and the 111 Project under Grant No. B16042. J.M. and X.L. gratefully thank the beam time and technical supports provided by 23A SWAXS beamline at NSRRC, Hsinchu. ; Approved Most recent IF: 19.791  
  Call Number UA @ lucian @ c:irua:153628 Serial 5098  
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Author Volykhov, A.A.; Sanchez-Barriga, J.; Batuk, M.; Callaert, C.; Hadermann, J.; Sirotina, A.P.; Neudachina, V.S.; Belova, A.I.; Vladimirova, N.V.; Tamm, M.E.; Khmelevsky, N.O.; Escudero, C.; Perez-Dieste, V.; Knop-Gericke, A.; Yashina, L.V. pdf  doi
openurl 
  Title Can surface reactivity of mixed crystals be predicted from their counterparts? A case study of (Bi1-xSbx)2Te3 topological insulators Type A1 Journal article
  Year 2018 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C  
  Volume 6 Issue 33 Pages 8941-8949  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The behavior of ternary mixed crystals or solid solutions and its correlation with the properties of their binary constituents is of fundamental interest. Due to their unique potential for application in future information technology, mixed crystals of topological insulators with the spin-locked, gapless states on their surfaces attract huge attention of physicists, chemists and material scientists. (Bi1-xSbx)(2)Te-3 solid solutions are among the best candidates for spintronic applications since the bulk carrier concentration can be tuned by varying x to obtain truly bulk-insulating samples, where the topological surface states largely contribute to the transport and the realization of the surface quantum Hall effect. As this ternary compound will be evidently used in the form of thin-film devices its chemical stability is an important practical issue. Based on the atomic resolution HAADF-TEM and EDX data together with the XPS results obtained both ex situ and in situ, we propose an atomistic picture of the mixed crystal reactivity compared to that of its binary constituents. We find that the surface reactivity is determined by the probability of oxygen attack on the Te-Sb bonds, which is directly proportional to the number of Te atoms bonded to at least one Sb atom. The oxidation mechanism includes formation of an amorphous antimony oxide at the very surface due to Sb diffusion from the first two quintuple layers, electron tunneling from the Fermi level of the crystal to oxygen, oxygen ion diffusion to the crystal, and finally, slow Te oxidation to the +4 oxidation state. The oxide layer thickness is limited by the electron transport, and the overall process resembles the Cabrera-Mott mechanism in metals. These observations are critical not only for current understanding of the chemical reactivity of complex crystals, but also to improve the performance of future spintronic devices based on topological materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000443279300007 Publication Date 2018-07-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526; 2050-7534 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.256 Times cited 3 Open Access Not_Open_Access  
  Notes ; The authors acknowledge financial support within the bilateral program "Russian-German Laboratory at BESSY II''. We thank Helmholtz-Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and ISISS. Support of ALBA staff during measurements at the CIRCE beamline is gratefully acknowledged. We thank Dr Ivan Bobrikov for support in the XRD measurements and Daria Tsukanova for the participation in crystal preparation and XPS measurements. A. Volykhov thanks RSF (grant 18-73-00248) for financial support. A. I. Belova acknowledges support from the G-RISC Centre of Excellence. The work was supported by Helmholtz Gemeinschaft (Grant No. HRJRG-408) and RFBR (grant 14-03-31518). J. H. and C. C. acknowledge support from the University of Antwerp through the BOF grant 31445. ; Approved Most recent IF: 5.256  
  Call Number UA @ lucian @ c:irua:153647 Serial 5080  
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Author Guzzinati, G.; Altantzis, T.; Batuk, M.; De Backer, A.; Lumbeeck, G.; Samaee, V.; Batuk, D.; Idrissi, H.; Hadermann, J.; Van Aert, S.; Schryvers, D.; Verbeeck, J.; Bals, S. url  doi
openurl 
  Title Recent Advances in Transmission Electron Microscopy for Materials Science at the EMAT Lab of the University of Antwerp Type A1 Journal article
  Year 2018 Publication Materials Abbreviated Journal Materials  
  Volume 11 Issue 11 Pages 1304  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The rapid progress in materials science that enables the design of materials down to the nanoscale also demands characterization techniques able to analyze the materials down to the same scale, such as transmission electron microscopy. As Belgium’s foremost electron microscopy group, among the largest in the world, EMAT is continuously contributing to the development of TEM techniques, such as high-resolution imaging, diffraction, electron tomography, and spectroscopies, with an emphasis on quantification and reproducibility, as well as employing TEM methodology at the highest level to solve real-world materials science problems. The lab’s recent contributions are presented here together with specific case studies in order to highlight the usefulness of TEM to the advancement of materials science.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000444112800041 Publication Date 2018-07-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1996-1944 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.654 Times cited 15 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N AUHA13009 ; European Research Council, COLOURATOM 335078 ; Universiteit Antwerpen, GOA Solarpaint ; G. Guzzinati, T. Altantzis and A. De Backer have been supported by postdoctoral fellowship grants from the Research Foundation Flanders (FWO). Funding was also received from the European Research Council (starting grant no. COLOURATOM 335078), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 770887), the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N, G.0401.16N) and from the University of Antwerp through GOA project Solarpaint. Funding for the TopSPIN precession system under grant AUHA13009, as well as for the Qu-Ant-EM microscope, is acknowledged from the HERCULES Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (F.R.S.-FNRS). (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; Approved Most recent IF: 2.654  
  Call Number EMAT @ emat @c:irua:153737UA @ admin @ c:irua:153737 Serial 5064  
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Author Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L. pdf  url
doi  openurl
  Title Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms Type A1 Journal article
  Year 2018 Publication ACS applied energy materials Abbreviated Journal ACS Appl. Energy Mater.  
  Volume 1 Issue 9 Pages 4824-4839  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000458706500048 Publication Date 2018-09-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2574-0962 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:153804 Serial 5051  
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Author Gul, A.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Tomak, A.; Zareie, H.M.; Sahin, H. doi  openurl
  Title Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2 Type A1 Journal article
  Year 2018 Publication Materials Research Express Abbreviated Journal Mater Res Express  
  Volume 5 Issue 3 Pages 036415  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDTstructure is changed upon conjugation ofHDTon MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2.  
  Address  
  Corporate Author Thesis  
  Publisher IOP Publishing Place of Publication Bristol Editor  
  Language Wos 000428781400003 Publication Date 2018-03-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1591 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.068 Times cited 2 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 116C073. HS acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; Approved Most recent IF: 1.068  
  Call Number UA @ lucian @ c:irua:154607UA @ admin @ c:irua:154607 Serial 5133  
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Author Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J. url  doi
openurl 
  Title On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 122 Pages 23129-23142  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000447471700038 Publication Date 2018-09-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 27 Open Access OpenAccess  
  Notes ; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:154731 Serial 5121  
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Author Tessier, M.D.; Baquero, E.A.; Dupont, D.; Grigel, V.; Bladt, E.; Bals, S.; Coppel, Y.; Hens, Z.; Nayral, C.; Delpech, F. url  doi
openurl 
  Title Interfacial oxidation and photoluminescence of InP-Based core/shell quantum dots Type A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 30 Pages 6877-6883  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Indium phosphide colloidal quantum dots (QDs) are emerging as an efficient cadmium-free alternative for optoelectronic applications. Recently, syntheses based on easy-to-implement aminophosphine precursors have been developed. We show by solid-state nuclear magnetic resonance spectroscopy that this new approach allows oxide-free indium phosphide core or core/shell quantum dots to be made. Importantly, the oxide-free core/shell interface does not help in achieving higher luminescence efficiencies. We demonstrate that in the case of InP/ZnS and InP/ZnSe QDs, a more pronounced oxidation concurs with a higher photoluminescence efficiency. This study suggests that a II-VI shell on a III-V core generates an interface prone to defects. The most efficient InP/ZnS or InP/ZnSe QDs are therefore made with an oxide buffer layer between the core and the shell: it passivates these interface defects but also results in a somewhat broader emission line width.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000447237800031 Publication Date 2018-09-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 74 Open Access OpenAccess  
  Notes ; The authors thank L. Biadala and C. Delerue for fruitful discussion. Z.H. acknowledges support by the European Commission via the Marie-Sklodowska Curie action Phonsi (H2020-MSCA-ITN-642656), by Research Foundation Flanders (Project 17006602), and by Ghent University (GOA No. 01G01513). Z.H., M.D.T., and D.D. acknowledge the Strategisch Initiatief Materialen in Vlaanderen of Agentschap Innoveren en Ondernemen (SIM VLAIO), vzw (SBO-QDOCCO, ICON-QUALIDI). This work was supported by the Universite Paul Sabatier, the Region Midi-Pyrenees, the CNRS, the Institut National des Sciences Appliquees of Toulouse, and the Agence Nationale pour la Recherche (Project ANR-13-IS10-0004-01). E.A.B. is grateful to Marie Curie Actions and Campus France for a PRESTIGE postdoc fellowship (FP7 /2007-2013) under REA Grant Agreement PCOFUND-GA-2013-609102. E.B. acknowledges financial support from Research Foundation Flanders (FWO). ; Approved Most recent IF: 9.466  
  Call Number UA @ lucian @ c:irua:154732UA @ admin @ c:irua:154732 Serial 5109  
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Author Jimenez-Mena, N.; Jacques, P.J.; Ding, L.; Gauquelin, N.; Schryvers, D.; Idrissi, H.; Delannay, F.; Simar, A. pdf  url
doi  openurl
  Title Enhancement of toughness of Al-to-steel Friction Melt Bonded welds via metallic interlayers Type A1 Journal article
  Year 2019 Publication Materials science and engineering: part A: structural materials: properties, microstructure and processing Abbreviated Journal Mat Sci Eng A-Struct  
  Volume 740-741 Issue Pages 274-284  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The toughness of Al-to-steel welds decreases with increasing thickness of the intermetallic (IM) layer formed at the interface. Co plating has been added as interlayer in Al-to-steel Friction Melt Bonded (FMB) welds to control the nature and thickness of the IM layer. In comparison to a weld without interlayer, Co plating brings about a reduction of the thickness of the IM layer by 70%. The critical energy release rate of the crack propagating in the weld is used as an indicator of toughness. It is evaluated via an adapted crack propagation test using an energy conservation criterion. For a weld without interlayer, critical energy release rate is found to increase when the thickness of the intermetallic layer decreases. When the intermetallic layer is thick, the crack propagates in a brittle manner through the intermetallic whereas, at low layer thickness, the crack deviates and partially propagates through the Al plate, which causes an increase of toughness. The use of a Co interlayer brings about an increase of toughness by causing full deviation of the crack towards the Al plate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000453494500029 Publication Date 2018-10-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0921-5093 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.094 Times cited 4 Open Access Not_Open_Access: Available from 25.10.2020  
  Notes The authors acknowledge the financial support of the Interuniversity Attraction Poles Program from the Belgian State through the Belgian Policy Agency, Belgium, contract IAP7/21 INTEMATE. N. Jimenez-Mena acknowledges the financial support of the (Fonds pour la formation à la recherchedans l'industrie et dans l'agriculture (FRIA), Belgium. A. Simar acknowledges the financial support of the (European Research Council – Starting Grant (ERC-StG), project ALUFIX, grant agreement no 716678. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS), Belgium. The authors also acknowledge M. Coulombier for the help provided in the measurement of the friction coefficient, and T. Pardoen and F. Lani for the fruitful discussions. Approved Most recent IF: 3.094  
  Call Number EMAT @ emat @c:irua:154866UA @ admin @ c:irua:154866 Serial 5061  
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Author Wardenier, N.; Vanraes, P.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C. pdf  url
doi  openurl
  Title Removal of micropollutants from water in a continuous-flow electrical discharge reactor Type A1 Journal article
  Year 2019 Publication Journal of hazardous materials Abbreviated Journal J Hazard Mater  
  Volume 362 Issue 362 Pages 238-245  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The emergence of micropollutants into our aquatic resources is regarded as an issue of increasing environmental concern. To protect the aquatic environment against further contamination with micropollutants, treatment with advanced oxidation processes (AOPs) is put forward as a promising technique. In this work, an innovative AOP based on electrical discharges in a continuous-flow pulsed dielectric barrier discharge (DBD) reactor with falling water film over activated carbon textile is examined for its potential application in water treatment. The effect of various operational parameters including feed gas type, gas flow rate, water flow rate and power on removal and energy efficiency has been studied. To this end, a synthetic micropollutant mixture containing five pesticides (atrazine, alachlor, diuron, dichlorvos and pentachlorophenol), two pharmaceuticals (carbamazepine and 1,7-alpha-ethinylestradiol), and 1 plasticizer (bisphenol A) is used. While working under optimal conditions, energy consumption was situated in the range 2.42-4.25 kW h/m(3), which is about two times lower than the economically viable energy cost of AOPs (5 kW h/m(3)). Hence, the application of non-thermal plasma could be regarded as a promising alternative AOP for (industrial) wastewater remediation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000449127500027 Publication Date 2018-08-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3894 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.065 Times cited 13 Open Access OpenAccess  
  Notes Approved Most recent IF: 6.065  
  Call Number UA @ admin @ c:irua:155358 Serial 5279  
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Author Korneychuk, S.; Guzzinati, G.; Verbeeck, J. pdf  url
doi  openurl
  Title Measurement of the Indirect Band Gap of Diamond with EELS in STEM Type A1 Journal article
  Year 2018 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A  
  Volume 215 Issue 22 Pages 1800318  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract In this work, a simple method to measure the indirect band gap of diamond with electron energy loss spectroscopy (EELS) in transmission electron microscopy (TEM) is showed. The authors discuss the momentum space resolution achievable with EELS and the possibility of deliberately selecting specific transitions of interest. Based on a simple 2 parabolic band model of the band structure, the authors extend our predictions from the direct band gap case discussed in previous work, to the case of an indirect band gap. Finally, the authors point out the emerging possibility to partly reconstruct the band structure with EELS exploiting our simplified model of inelastic scattering and support it with experiments on diamond.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000450818100004 Publication Date 2018-07-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6300 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.775 Times cited 6 Open Access Not_Open_Access  
  Notes S.K. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. Financial support via the Methusalem “NANO” network is acknowledged. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint”; Methusalem “NANO” network; Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO); Hercules fund from the Flemish Government; Approved Most recent IF: 1.775  
  Call Number EMAT @ emat @UA @ admin @ c:irua:155402 Serial 5138  
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Author Kutukov, P.; Rumyantseva, M.; Krivetskiy, V.; Filatova, D.; Batuk, M.; Hadermann, J.; Khmelevsky, N.; Aksenenko, A.; Gaskov, A. url  doi
openurl 
  Title Influence of Mono- and Bimetallic PtOx, PdOx, PtPdOx Clusters on CO Sensing by SnO2 Based Gas Sensors Type A1 Journal Article
  Year 2018 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 8 Issue 11 Pages 917  
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;  
  Abstract To obtain a nanocrystalline SnO2 matrix and mono- and bimetallic nanocomposites SnO2/Pd, SnO2/Pt, and SnO2/PtPd, a flame spray pyrolysis with subsequent impregnation was used. The materials were characterized using X-ray diffraction (XRD), a single-point BET method, transmission electron microscopy (TEM), and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) with energy dispersive X-ray (EDX) mapping. The electronic state of the metals in mono- and bimetallic clusters was determined using X-ray photoelectron spectroscopy (XPS). The active surface sites were investigated using the Fourier Transform infrared spectroscopy (FTIR) and thermo-programmed reduction with hydrogen (TPR-H-2) methods. The sensor response of blank SnO2 and nanocomposites had a carbon monoxide (CO) level of 6.7 ppm and was determined in the temperature range 60-300 degrees C in dry (Relative Humidity (RH) = 0%) and humid (RH = 20%) air. The sensor properties of the mono- and bimetallic nanocomposites were analyzed on the basis of information on the electronic state, the distribution of modifiers in SnO2 matrix, and active surface centers. For SnO2/PtPd, the combined effect of the modifiers on the electrophysical properties of SnO2 explained the inversion of sensor response from n- to p-types observed in dry conditions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000451316100052 Publication Date 2018-11-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.553 Times cited 7 Open Access Not_Open_Access  
  Notes This research was funded by the Russian Ministry of Education and Sciences (Agreement No. 14.613.21.0075, RFMEFI61317X0075). Approved Most recent IF: 3.553  
  Call Number EMAT @ emat @c:irua:155767 Serial 5139  
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Author Gkanatsiou, A.; Lioutas, C.B.; Frangis, N.; Polychroniadis, E.K.; Prystawko, P.; Leszczynski, M.; Altantzis, T.; Van Tendeloo, G. url  doi
openurl 
  Title Influence of 4H-SiC substrate miscut on the epitaxy and microstructure of AlGaN/GaN heterostructures Type A1 Journal article
  Year 2019 Publication Materials science in semiconductor processing Abbreviated Journal Mat Sci Semicon Proc  
  Volume 91 Issue Pages 159-166  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract AlGaN/GaN heterostructures were grown on “on-axis” and 2° off (0001) 4H-SiC substrates by metalorganic vapor phase epitaxy (MOVPE). Structural characterization was performed by transmission electron microscopy. The dislocation density, being greater in the on-axis case, is gradually reduced in the GaN layer and is forming

dislocation loops in the lower region. Steps aligned along [11̅00] in the off-axis case give rise to simultaneous defect formation. In the on-axis case, an almost zero density of steps is observed, with the main origin of defects probably being the orientation mismatch at the grain boundaries between the small not fully coalesced AlN grains. V-shaped formations are observed in the AlN nucleation layer, but are more frequent in the off-axis case, probably enhanced by the presence of steps. These V-shaped formations are completely overgrown by the GaN layer, during the subsequent deposition, presenting AlGaN areas in the walls of the defect, indicating an interdiffusion between the layers. Finally, at the AlGaN/GaN heterostructure surface in the on-axis case, V-shapes are observed, with the AlN spacer and AlGaN (21% Al) thickness on relaxed GaN exceeding the critical thickness for relaxation. On the other hand, no relaxation in the form of V-shape creation is observed in the off-axis case, probably due to the smaller AlGaN thickness (less than 21% Al). The AlN spacer layer, grown in between the heterostructure, presents a uniform thickness and clear interfaces.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000454537700022 Publication Date 2018-11-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1369-8001 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.359 Times cited 1 Open Access Not_Open_Access  
  Notes Funding: This work was supported by the IKY Fellowships of Excellence for Postgraduate Studies in Greece-SIEMENS Program; the Greek General Secretariat for Research and Technology, contract SAE 013/8–2009SE 01380012; and the JU ENIAC Project LAST POWER Large Area silicon carbide Substrates and heteroepitaxial GaN for POWER device applications [grant number 120218]. Also part of the research leading to these results has received funding from the European Union Seventh Framework Program under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative–I3). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a post-doctoral grant. Approved Most recent IF: 2.359  
  Call Number EMAT @ emat @UA @ admin @ c:irua:156200 Serial 5149  
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Author Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. url  doi
openurl 
  Title Enhanced stability of single-layer w-Gallenene through hydrogenation Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 49 Pages 28302-28309  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000453488300053 Publication Date 2018-11-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 20 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:156229 Serial 5210  
Permanent link to this record
 

 
Author De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A. pdf  doi
openurl 
  Title Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries Type A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 23 Pages 8521-8527  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000453489300014 Publication Date 2018-11-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 7 Open Access  
  Notes ; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; Approved Most recent IF: 9.466  
  Call Number UA @ admin @ c:irua:156235 Serial 5227  
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Author Naberezhnyi, D.; Rumyantseva, M.; Filatova, D.; Batuk, M.; Hadermann, J.; Baranchikov, A.; Khmelevsky, N.; Aksenenko, A.; Konstantinova, E.; Gaskov, A. url  doi
openurl 
  Title Effects of Ag additive in low temperature CO detection with In2O3 based gas sensors Type A1 Journal article
  Year 2018 Publication Nanomaterials Abbreviated Journal  
  Volume 8 Issue 10 Pages 801  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Nanocomposites In2O3/Ag obtained by ultraviolet (UV) photoreduction and impregnation methods were studied as materials for CO sensors operating in the temperature range 25-250 degrees C. Nanocrystalline In2O3 and In2O3/Ag nanocomposites were characterized by X-ray diffraction (XRD), single-point Brunauer-Emmet-Teller (BET) method, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) with energy dispersive X-ray (EDX) mapping. The active surface sites were investigated using Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR) spectroscopy and thermo-programmed reduction with hydrogen (TPR-H-2) method. Sensor measurements in the presence of 15 ppm CO demonstrated that UV treatment leads to a complete loss of In2O3 sensor sensitivity, while In2O3/Ag-UV nanocomposite synthesized by UV photoreduction demonstrates an increased sensor signal to CO at T < 200 degrees C. The observed high sensor response of the In2O3/Ag-UV nanocomposite at room temperature may be due to the realization of an additional mechanism of CO oxidation with participation of surface hydroxyl groups associated via hydrogen bonds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000451174100057 Publication Date 2018-10-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:156335 Serial 7842  
Permanent link to this record
 

 
Author Miotti Bettanini, A.; Ding, L.; Mithieux, J.-D.; Parrens, C.; Idrissi, H.; Schryvers, D.; Delannay, L.; Pardoen, T.; Jacques, P.J. pdf  url
doi  openurl
  Title Influence of M23C6 dissolution on the kinetics of ferrite to austenite transformation in Fe-11Cr-0.06C stainless steel Type A1 Journal article
  Year 2019 Publication Materials & design Abbreviated Journal Mater Design  
  Volume 162 Issue Pages 362-374  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The design of high-strength martensitic stainless steels requires an accurate control over the stability of undesired phases, like carbides and ferrite, which can hamper strength and ductility. Here, the ferrite to austenite transformation in Fe-11Cr-0.06C has been studied with a combined experimental-modelling approach. Experimental observations of the austenization process indicate that austenite growth proceeds in multiple steps, each one characterized by a different transformation rate. DICTRA based modelling reveals that the dissolution of the M23C6 Cr-rich carbides leads to Cr partitioning between austenite and parent phases, which controls the rate of transformation through (i) a soft-impingement effect and (ii) consequent stabilization of the ferrite, which remains untransformed inside chromium-enriched-zones even after prolonged austenization stage. Slow heating rate and smaller initial particle sizes allow the design of ferrite-free microstructure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000454128400036 Publication Date 2018-12-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0264-1275 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.364 Times cited 3 Open Access OpenAccess  
  Notes The authors thank Professor Anne-Francoise Gourgues-Lorenzon and Helene Godin, Ecole Nationale Superiore des Mines de Paris (MINES ParisTech) for their fruitful discussions. AMB thanks Stijn Van den broek (Universiteit Antwerpen) for the skillful preparation of TEM samples with FIB. The financial support of CBMM (Companhia Brasileira de Metalurgia e Mineracao) is gratefully acknowledged. L. Delannay is mandated by the FNRS-Belgium. Computational resources have been provided by the supercomputing facilities of the UCLouvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles (CÉCI) funded by the Fond de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under convention 2.5020.11.; Cbmm; F.r.s.-fnrs, 2.5020.11 ; Approved Most recent IF: 4.364  
  Call Number EMAT @ emat @UA @ admin @ c:irua:156721 Serial 5161  
Permanent link to this record
 

 
Author Wang, F.; Gao, T.; Zhang, Q.; Hu, Z.-Y.; Jin, B.; Li, L.; Zhou, X.; Li, H.; Van Tendeloo, G.; Zhai, T. pdf  doi
openurl 
  Title Liquid-alloy-assisted growth of 2D ternaryGa2In4S9 toward high-performance UV photodetection Type A1 Journal article
  Year 2019 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume 31 Issue 2 Pages 1806306  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract 2D ternary systems provide another degree of freedom of tuning physical properties through stoichiometry variation. However, the controllable growth of 2D ternary materials remains a huge challenge that hinders their practical applications. Here, for the first time, by using a gallium/indium liquid alloy as the precursor, the synthesis of high-quality 2D ternary Ga2In4S9 flakes of only a few atomic layers thick (approximate to 2.4 nm for the thinnest samples) through chemical vapor deposition is realized. Their UV-light-sensing applications are explored systematically. Photodetectors based on the Ga2In4S9 flakes display outstanding UV detection ability (R-lambda = 111.9 A W-1, external quantum efficiency = 3.85 x 10(4)%, and D* = 2.25 x 10(11) Jones@360 nm) with a fast response speed (tau(ring) approximate to 40 ms and tau(decay) approximate to 50 ms). In addition, Ga2In4S9-based phototransistors exhibit a responsivity of approximate to 10(4) A W-1@360 nm above the critical back-gate bias of approximate to 0 V. The use of the liquid alloy for synthesizing ultrathin 2D Ga2In4S9 nanostructures may offer great opportunities for designing novel 2D optoelectronic materials to achieve optimal device performance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000455111100013 Publication Date 2018-11-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 19.791 Times cited 29 Open Access Not_Open_Access  
  Notes ; F.K.W., T.G, and Q.Z. contributed equally to this work. The authors acknowledge the support from National Nature Science Foundation of China (21825103, 51727809, 51472097, 91622117, and 51872069), National Basic Research Program of China (2015CB932600), and the Fundamental Research Funds for the Central Universities (2017KFKJXX007, 2015ZDTD038, 2017III055, and 2018III039GX). The authors thank the Analytical and Testing Centre of Huazhong University of Science and Technology. ; Approved Most recent IF: 19.791  
  Call Number UA @ admin @ c:irua:156756 Serial 5254  
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Author Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M. pdf  url
doi  openurl
  Title Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene Type A1 Journal article
  Year 2019 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 6 Issue 1 Pages 015032  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000454321100002 Publication Date 2018-11-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 23 Open Access  
  Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ; Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:156776 Serial 5207  
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Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects Type A1 Journal article
  Year 2019 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 6 Issue 2 Pages 025011  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000457856400002 Publication Date 2019-01-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 3 Open Access  
  Notes ; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:157464 Serial 5198  
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Author Montero-Sistiaga, M.L.; Pourbabak, S.; Van Humbeeck, J.; Schryvers, D.; Vanmeensel, K. pdf  url
doi  openurl
  Title Microstructure and mechanical properties of Hastelloy X produced by HP-SLM (high power selective laser melting) Type A1 Journal article
  Year 2019 Publication Materials & design Abbreviated Journal Mater Design  
  Volume 165 Issue Pages 107598  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract In order to increase the production rate during selective laser melting (SLM), a high power laser with a large beam diameter is used to build fully dense Hastelloy X parts. Compared to SLM with a low power and small diameter beam, the productivity was increased from 6 mm3/s to 16 mm3/s, i.e. 2.6 times faster. Besides the productivity benefit, the influence of the use of a high power laser on the rapid solidification microstructure and concomitant material properties is highlighted. The current paper compares the microstructure and tensile properties of Hastelloy X built with low and high power lasers. The use of a high power laser results in wider and shallower melt pools inducing an enhanced morphological and crystallographic texture along the building direction (BD). In addition, the increased heat input results in coarser sub-grains or high density dislocation walls for samples processed with a high power laser. Additionally, the influence of hot isostatic pressing (HIP) as a post-processing technique was evaluated. After HIP, the tensile fracture strain increased as compared to the strain in the as-built state and helped in obtaining competitive mechanical properties as compared to conventionally processed Hastelloy X parts.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000458259300020 Publication Date 2019-01-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0264-1275 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.364 Times cited 15 Open Access OpenAccess  
  Notes This research was supported by the ENGIE Research and Technology Division. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine. S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. Approved Most recent IF: 4.364  
  Call Number EMAT @ emat @UA @ admin @ c:irua:157469 Serial 5176  
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Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. pdf  doi
openurl 
  Title Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study Type A1 Journal article
  Year 2019 Publication Computational materials science Abbreviated Journal Comp Mater Sci  
  Volume 159 Issue 159 Pages 228-234  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000457856900023 Publication Date 2018-12-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0927-0256 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.292 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.292  
  Call Number UA @ admin @ c:irua:157480 Serial 5272  
Permanent link to this record
 

 
Author Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B. url  doi
openurl 
  Title Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness Type A1 Journal article
  Year 2019 Publication Physical review materials Abbreviated Journal  
  Volume 3 Issue 2 Pages 024001  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000458161800001 Publication Date 2019-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2475-9953 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 4 Open Access  
  Notes ; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:157499 Serial 5235  
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