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“First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes”. Bercx M, Slap L, Partoens B, Lamoen D, MRS advances 4, 813 (2019). http://doi.org/10.1557/adv.2019.135
Abstract: Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Times cited: 3
DOI: 10.1557/adv.2019.135
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“Les conclusions du programme européen Vidrio sur la protection des vitraux par verrière extérieure”. Pallot-Frossard I, Van Grieken R, Godoi R, Kontozova V, et al, Monumental: revue scientifique et technique , 113 (2007)
Keywords: A3 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Displacive and diffusive components in the formation of the Ni2Al structure studied by HREM, SAED and micro-ED”. Muto S, Merk N, Schryvers D, Tanner LE, Monterey Institute for Advances Studies , 101 (1992)
Keywords: A3 Journal article; Electron microscopy for materials research (EMAT)
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“The “Historical Materials BAG&rdquo, : a new facilitated access to synchrotron X-ray diffraction analyses for cultural heritage materials at the European Synchrotron Radiation Facility”. Cotte M, Gonzalez V, Vanmeert F, Monico L, Dejoie C, Burghammer M, Huder L, de Nolf W, Fisher S, Fazlic I, Chauffeton C, Wallez G, Jimenez N, Albert-Tortosa F, Salvado N, Possenti E, Colombo C, Ghirardello M, Comelli D, Avranovich Clerici E, Vivani R, Romani A, Costantino C, Janssens K, Taniguchi Y, McCarthy J, Reichert H, Susini J, Molecules: a journal of synthetic chemistry and natural product chemistry 27, 1997 (2022). http://doi.org/10.3390/MOLECULES27061997
Abstract: The European Synchrotron Radiation Facility (ESRF) has recently commissioned the new Extremely Brilliant Source (EBS). The gain in brightness as well as the continuous development of beamline instruments boosts the beamline performances, in particular in terms of accelerated data acquisition. This has motivated the development of new access modes as an alternative to standard proposals for access to beamtime, in particular via the “block allocation group” (BAG) mode. Here, we present the recently implemented “historical materials BAG”: a community proposal giving to 10 European institutes the opportunity for guaranteed beamtime at two X-ray powder diffraction (XRPD) beamlines-ID13, for 2D high lateral resolution XRPD mapping, and ID22 for high angular resolution XRPD bulk analyses-with a particular focus on applications to cultural heritage. The capabilities offered by these instruments, the specific hardware and software developments to facilitate and speed-up data acquisition and data processing are detailed, and the first results from this new access are illustrated with recent applications to pigments, paintings, ceramics and wood.
Keywords: A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 4.6
DOI: 10.3390/MOLECULES27061997
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“Multi-scale X-ray imaging of the pigment discoloration processes triggered by chlorine compounds in the Upper Basilica of Saint Francis of Assisi”. Avranovich Clerici E, De Meyer S, Vanmeert F, Legrand S, Monico L, Miliani C, Janssens K, Molecules: a journal of synthetic chemistry and natural product chemistry 28, 6106 (2023). http://doi.org/10.3390/MOLECULES28166106
Abstract: In this paper, the chromatic alteration of various types of paints, present on mural painting fragments derived from the vaults of The Upper Basilica of Saint Francis of Assisi in Italy (12th-13th century), is studied using synchrotron radiation. Six painted mural fragments, several square centimeters in size, were available for analysis, originating from the ceiling paintings attributed to Cimabue and Giotto; they correspond to originally white, blue/green, and brown/yellow/orange areas showing discoloration. As well as collecting macroscopic X-ray fluorescence and diffraction maps from the entire fragments in the laboratory and at the SOLEIL synchrotron, corresponding paint cross-sections were also analyzed using microscopic X-ray fluorescence and powder diffraction mapping at the PETRA-III synchrotron. Numerous secondary products were observed on the painted surfaces, such as (a) copper tri-hydroxychloride in green/blue areas; (b) corderoite and calomel in vermillion red/cinnabar-rich paints; (c) plattnerite and/or scrutinyite assumed to be oxidation products of (hydro)cerussite (2PbCO(3)center dot Pb(OH)(2)) in the white areas, and (d) the calcium oxalates whewellite and weddellite. An extensive presence of chlorinated metal salts points to the central role of chlorine-containing compounds during the degradation of the 800-year-old paint, leading to, among other things, the formation of the rare mineral cumengeite (21PbCl(2)center dot 20Cu(OH) (2) center dot 6H(2)O).
Keywords: A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 4.6
DOI: 10.3390/MOLECULES28166106
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“Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes”. Matnazarova S, Khalilov U, Yusupov M, Molecular simulation 49, 1575 (2023). http://doi.org/10.1080/08927022.2023.2254393
Abstract: Carbon nanotubes (CNTs) have been successfully used in biomedicine, including cancer therapy, due to their unique physico-chemical properties. Because pristine CNTs exhibit hydrophobic behaviour, they can have a cytotoxic effect on cells, which limits their practical use in biomedicine. The toxicity of CNTs can be reduced by adding water-soluble functional radicals to their surface, i.e. by increasing their hydrophilicity. Another possibility for increasing the hydrophilicity of CNTs is probably filling them with endohedral metal atoms, which has not yet been studied. Thus, in this study, we use computer simulations to investigate the combined effect of endohedral nickel atoms and functional groups on the hydrophilicity of CNTs. Our simulation results show that the introduction of endohedral nickel atoms into CNTs increases their binding energy with functional groups. We also find that the addition of functional groups to the surface of CNT, along with filling it with endohedral nickel atoms, leads to an increase in the dipole moment of the CNT as well as its interaction energy with water, thereby increasing the hydrophilicity of the CNT and, consequently, its solubility in water. This, in turn, can lead to a decrease in CNT toxicity.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.1
DOI: 10.1080/08927022.2023.2254393
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“The structure and energetics of B3N2, B2N3, and BN4: symmetry breaking effects in B3N2”. Martin JML, El-Yazal J, François JP, Gijbels R, Molecular physics 85, 527 (1995). http://doi.org/10.1080/00268979500101281
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.72
Times cited: 19
DOI: 10.1080/00268979500101281
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“The structure, energetics, and harmonic vibrations of B3N and BN3”. Martin JML, Slanina Z, François JP, Gijbels R, Molecular physics 82, 155 (1994). http://doi.org/10.1080/00268979400100114
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.72
Times cited: 19
DOI: 10.1080/00268979400100114
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“Consistent predictors of microbial community composition across spatial scales in grasslands reveal low context‐dependency”. Radujković, D, Vicca S, van Rooyen M, Wilfahrt P, Brown L, Jentsch A, Reinhart KO, Brown C, De Gruyter J, Jurasinski G, Askarizadeh D, Bartha S, Beck R, Blenkinsopp T, Cahill J, Campetella G, Canullo R, Chelli S, Enrico L, Fraser L, Hao X, Henry HAL, Hohn M, Jouri MH, Koch M, Lawrence Lodge R, Li FY, Lord JM, Milligan P, Minggagud H, Palmer T, Schröder B, Szabó, G, Zhang T, Zimmermann Z, Verbruggen E, Molecular ecology 32, 6924 (2023). http://doi.org/10.1111/MEC.17178
Abstract: Environmental circumstances shaping soil microbial communities have been studied extensively. However, due to disparate study designs, it has been difficult to resolve whether a globally consistent set of predictors exists, or context‐dependency prevails. Here, we used a network of 18 grassland sites (11 of those containing regional plant productivity gradients) to examine (i) if similar abiotic or biotic factors predict both large‐scale (across sites) and regional‐scale (within sites) patterns in bacterial and fungal community composition, and (ii) if microbial community composition differs consistently at two levels of regional plant productivity (low vs. high). Our results revealed that bacteria were associated with particular soil properties (such as base saturation) and both bacteria and fungi were associated with plant community composition across sites and within the majority of sites. Moreover, a discernible microbial community signal emerged, clearly distinguishing high and low‐productivity soils across different grasslands independent of their location in the world. Hence, regional productivity differences may be typified by characteristic soil microbial communities across the grassland biome. These results could encourage future research aiming to predict the general effects of global changes on soil microbial community composition in grasslands and to discriminate fertile from infertile systems using generally applicable microbial indicators.
Keywords: A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 4.9
DOI: 10.1111/MEC.17178
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“Trial solution and critical frequency to the singly quantized vortex in big Bose-Einstein condensates”. Xu Y, Jia DJ, Chen ZY, Modern physics letters B 20, 995 (2006). http://doi.org/10.1142/S0217984906011104
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.617
DOI: 10.1142/S0217984906011104
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“Multiply connected mesoscopic superconductors”. Baelus BJ, Peeters FM, Modern physics letters B
T2 –, 3rd International Conference on Modern Problems in Superconductivity, SEP 09-14, 2002, YALTA, UKRAINE 17, 527 (2003). http://doi.org/10.1142/S021798490300555X
Abstract: Multiply connected mesoscopic: superconductors are considered within the framework of the nonlinear Ginzburg-Landau theory. The two coupled nonlinear equations are solved numerically and we investigated the properties of a superconducting ring, two concentric rings, and an asymmetric ring. We find that (i) for a mesoscopic superconducting ring the flux through the hole is not quantized, (ii) two concentric mesoscopic superconducting rings are magnetically coupled and the interaction energy increases with increasing sample thickness, and (iii) in asymmetric rings, a stationary phase slip state is predicted.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.617
DOI: 10.1142/S021798490300555X
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“Potential fields of self intersecting Gielis curves for modeling and generalized blending techniques”. Fougerolle Y, Truchetet F, Gielis J, Modeling In Mathematics 2, 67 (2017). http://doi.org/10.2991/978-94-6239-261-8_6
Abstract: The definition of Gielis curves allows for the representation of self intersecting curves. The analysis and the understanding of these representations is of major interest for the analytical representation of sectors bounded by multiple subsets of curves (or surfaces), as this occurs for instance in many natural objects. We present a construction scheme based on R-functions to build signed potential fields with guaranteed differential properties, such that their zero-set corresponds to the outer, the inner envelop, or combined subparts of the curve. Our framework is designed to allow for the definition of composed domains built upon Boolean operations between several distinct objects or some subpart of self-intersecting curves, but also provides a representation for soft blending techniques in which the traditional Boolean union and intersection become special cases of linear combinations between the objects' potential fields. Finally, by establishing a connection between R-functions and Lame curves, we can extend the domain of the p parameter within the R-p-function from the set of the even positive numbers to the real numbers strictly greater than 1, i.e. p is an element of]1, +infinity[.
Keywords: P1 Proceeding; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.2991/978-94-6239-261-8_6
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“Chemical composition of riverine suspended matter and sediments from the Indian sub-continent”. Dekov V, Subramanian V, Van Grieken R, Mitteilungen aus dem Geologisch-Paläontologischen Institut der Universität Hamburg 82, 99 (1999)
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Distribution and composition of suspended matter around Sumbawa Island, Indonesia”. Eisma D, van Put A, Van Grieken R, Mitteilungen aus dem Geologisch-Paläontologischen Institut der Universität Hamburg 70, 137 (1992)
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Loss of particulate organic matter in estuaries as exemplified by the Ems and Gironde estuaries”. Eisma D, Bernard P, Boon JJ, Van Grieken R, Kalf J, Mook WG, Mitteilungen aus dem Geologisch-Paläontologischen Institut der Universität Hamburg 58, 397 (1985)
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Composition and size of individual particles from a gold mine atmosphere”. Annegarn HJ, Storms H, Van Grieken RE, Booth-Jones PA, Mining science &, technology 5, 111 (1987). http://doi.org/10.1016/S0167-9031(87)90345-8
Abstract: Airborne dust particles were collected in a return airway of a South African gold mine using a 7-stage, single-orifice cascade impactor. Between 70 and 130 individual particles were analysed on each stage using automated electron-probe x-ray microanalysis (EPXMA). Particle size and shape parameters are given for different classes of particles sorted by elemental composition. Silicon-rich particles are the most abundant overall, while chlorine-rich particles dominate (up to 80%) in the range 0.21.0 μm. It is shown that EPXMA characterisation of particles can be used to infer relative contributions of various particle sources and dust generating processes to the total dust concentrations in mine atmospheres. An understanding of the nature and source of particles is essential for any source control strategy. We conclude that the EPXMA technique merits inclusion in the repertoire of techniques used for characterising underground dust.
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0167-9031(87)90345-8
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“Comparison of limestone, dolomite and fly ash as pre-treatment agents for acid mine drainage”. Potgieter-Vermaak SS, Potgieter JH, Monama P, Van Grieken R, Minerals engineering 19, 454 (2006). http://doi.org/10.1016/J.MINENG.2005.07.009
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MINENG.2005.07.009
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“Inferred phase relations in part of the system Au-Ag-Te: an integrated analytical study of gold ore from the Golden Mile, Kalgoorlie, Australia”. Bindi L, Rossell MD, Van Tendeloo G, Spry PG, Cipriani C, Mineralogy and petrology 83, 283 (2005). http://doi.org/10.1007/s00710-004-0065-1
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.236
Times cited: 15
DOI: 10.1007/s00710-004-0065-1
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“Ferroelastic orientation states and domain walls in lead phosphate type crystals”. Bismayer U, Mathes D, Bosbach D, Putnis A, Van Tendeloo G, Novak J, Salje EKH, Mineralogical magazine 64, 233 (2000). http://doi.org/10.1180/002646100549328
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.285
Times cited: 16
DOI: 10.1180/002646100549328
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“Combined characterization of nanostructures by AEM and STM”. Oleshko V, Gijbels R, Jacob W, Alfimov M, Mikrochimica acta: supplementum 13, 435 (1996)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Cryo-electron spectroscopic imaging, electron energy-loss spectroscopy and energy-dispersive X-ray analysis of Ag(Br,I) nano- and microcrystals”. Oleshko V, Gijbels R, Jacob W, van Daele A, Mikrochimica acta: supplementum 15, 87 (1998)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Structural analysis of silver halide cubic microcrystals with epitaxial or conversion growths by STEM-EDX”. Wu S, van Daele A, Jacob W, Gijbels R, Verbeeck A, de Keyzer R, Mikrochimica acta: supplementum 12, 261 (1992)
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Study of quasi-fractal many-particle-systems and percolation networks by zero-loss spectroscopic imaging, electron energy-loss spectroscopy and digital image analysis”. Oleshko V, Kindratenko V, Gijbels R, van Espen P, Jacob W, Mikrochimica acta: supplementum 13, 443 (1996)
Abstract: Submicron colloidal Ag particles and nano-sized filaments forming a statistical percolation network during ''in situ'' development of double structure tabular microcrystals of AgRr(I) emulsions have been studied by electron energy-loss spectroscopy and zero-loss electron spectroscopic imaging (EELS/ZLESI). Image analysis has shown that random quasi-fractal clusters were formed in the colloid. ZLESI has been applied to characterise the morphology and defect structure of aggregated particles and filaments. Their energy-loss spectra revealed plasmon excitations and interband 4d electron transitions between 4-32 eV energy-loss. To study the cluster structure and its relation to the physical properties, fractal analysis including estimations of cluster fractal dimensions and of density autocorrelation functions has been performed. Mechanisms of fractal aggregation based on known models of diffusion limited aggregation, cluster-cluster aggregation and percolation are discussed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3)
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“Composition of 15-17th century archaeological glass vessels excavated in Antwerp, Belgium”. Janssens KH, Deraedt I, Schalm O, Veeckman J, Mikrochimica acta: supplementum 15, 253 (1998)
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Microscopic synchroton radiation induced X-ray fluorescence analysis”. Janssens K, Vincze L, Aerts A, Vekemans B, Adams F, Jones K, Knöchel A, Mikrochimica acta: supplementum , 87 (1996)
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Radiochemical study of Cd, Co and Eu-coprecititation with iron hydroxide in seawater”. Chakravorty R, Van Grieken R, Mikrochimica acta 3, 81 (1986)
Keywords: A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Au particles supported on (110) anatase-TiO2”. Giorgio S, Henry CR, Pauwels B, Van Tendeloo G, Microstructure And Processing 297, 197 (2001). http://doi.org/10.1016/S0921-5093(00)01261-2
Abstract: Au particles were prepared by evaporation in ultra high vacuum at high temperature, on the surfaces of TiO2 micro-spheres with the anatase structure. The morphology and the structural deformation in Au deposits were studied by high resolution transmission electron microscopy and image simulations by the multislice technique. The particles were polyhedral, limited by (100) and (111) faces. Patches with a hexagonal lattice were found around the particles, which was interpreted as thin Au islands on the surface. In these islands the Au lattice was deformed and perfectly accommodated to the (110) surface of TiO2. (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.094
Times cited: 40
DOI: 10.1016/S0921-5093(00)01261-2
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“Clustering behavior during natural aging and artificial aging in Al-Mg-Si alloys with different Ag and Cu addition”. Weng Y, Jia Z, Ding L, Muraishi S, Liu Q, Microstructure And Processing 732, 273 (2018). http://doi.org/10.1016/J.MSEA.2018.07.018
Abstract: The effect of Ag and Cu addition on clustering behavior of Al-Mg-Si alloys during natural aging (NA) and artificial aging (AA) was investigated by hardness measurement, tensile test and atom probe tomography analysis. The results show that both Ag and Cu atoms could enter clusters and GP-zones, change the Mg/Si ratio and increase their volume fractions. Compared with the Al base alloy, the clusters in the Ag/Cu-added alloys more easily transform to beta" phases for size and compositional similarity, and the strengthening ability of these particles is enhanced by the increased volume fraction and shear modulus. In NA condition, Cu is greater in improving the volume fraction of clusters than Ag and thus produces higher T4 temper hardness. In AA condition, in contrary, Ag is more effective in facilitating the formation and growth of particles than Cu due to the stronger Ag-Mg interaction and the high diffusivity of Ag atoms in Al matrix, leading to highest hardening response. Compared to the Cu-added alloy, the Ag-added alloy shows higher precipitation kinetics during AA treatment and maintains a lower T4 temper hardness.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.094
Times cited: 11
DOI: 10.1016/J.MSEA.2018.07.018
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“Damage mechanisms in selective laser melted AlSi10Mg under as built and different post-treatment conditions”. Zhao L, Macias JGS, Ding L, Idrissi H, Simar A, Microstructure And Processing 764, 138210 (2019). http://doi.org/10.1016/J.MSEA.2019.138210
Abstract: Selective laser melting (SLM) manufactured AlSi10Mg alloys present a fine silicon-rich network and precipitates which grant high mechanical strength but low ductility. Post-treatments, aiming at eliminating inherent defects related to SLM such as residual stresses, porosity or inhomogeneity, result in significant changes in the microstructure and impact both the hardening and the damage mechanisms of the post-treated material. The present work is dedicated to the investigation of the fracture of SLM AlSi10Mg under as built and three post-treatment conditions, namely two stress relieve heat treatments and friction stir processing (FSP). It is found that the interconnected Si network fosters damage at low strain due to the brittleness of the Si phase. The onset of damage transfers load to the enclosed Al phase which then fractures quickly under high stress, thus leading to low material ductility. In contrast, when the Si network is globularized into Si particles, the ductility is highly increased even in the case where the porosity and inhomogeneity of the microstructure remain after the post-treatment. The ductility enhancement results from the delay in void nucleation on the Si particles as well as from the tolerance for void growth in the Al matrix.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.094
Times cited: 1
DOI: 10.1016/J.MSEA.2019.138210
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“Obstacles on the road towards atomic resolution tomography”. van Dyck D, Van Aert S, Croitoru MD, Microscoy and microanalysis 11, 238 (2005)
Keywords: A3 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab
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