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Author |
Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Computational materials science |
Abbreviated Journal  |
Comp Mater Sci |
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Volume |
95 |
Issue |
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Pages |
579-591 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT). |
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Wos |
000343781700077 |
Publication Date |
2014-09-16 |
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Series Issue |
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Edition |
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ISSN |
0927-0256; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.292; 2014 IF: 2.131 |
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Call Number |
UA @ lucian @ c:irua:119409 |
Serial |
682 |
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Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
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Title |
Stability and structures of the CFCC-TmC phases : a first-principles study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
51 |
Issue |
1 |
Pages |
146-150 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed. |
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Wos |
000296214300020 |
Publication Date |
2011-08-29 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.292; 2012 IF: 1.878 |
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Call Number |
UA @ lucian @ c:irua:93277 |
Serial |
3119 |
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Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. |
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Title |
Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
144 |
Issue |
144 |
Pages |
285-293 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. |
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Wos |
000424902300036 |
Publication Date |
2017-12-29 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
3 |
Open Access |
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Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; |
Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 |
Serial |
4949 |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
159 |
Issue |
159 |
Pages |
228-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Wos |
000457856900023 |
Publication Date |
2018-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
177 |
Issue |
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Pages |
109581 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
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Wos |
000519576300001 |
Publication Date |
2020-02-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
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Author |
Zhao, L.; Ding, L.; Soete, J.; Idrissi, H.; Kerckhofs, G.; Simar, A. |
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Title |
Fostering crack deviation via local internal stresses in Al/NiTi composites and its correlation with fracture toughness |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Composites: part A: applied science and manufacturing |
Abbreviated Journal |
Compos Part A-Appl S |
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Volume |
126 |
Issue |
126 |
Pages |
105617 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In the framework of metal matrix composites, a research gap exists regarding tailoring damage mechanisms. The present work aims at developing an Al/NiTi composite incorporating internal stresses in the vicinity of reinforcements. The composite is manufactured by friction stir processing which allows a homogenous NiTi distribution and a good Al/NiTi interface bonding. The internal stresses are introduced via shape memory effect of the embedded NiTi particles. The induced internal strain field is confirmed by digital image correlation and the corresponding stress field is evaluated by finite element simulation. It is found that the damage mechanism is modified in the presence of internal stresses. The consequent enhancement of fracture toughness arises by the fact that the internal stresses foster discrete damages shifted from the fracture ligament line. These damages release the stress concentration at the main crack tip and lead to a deviated crack path when coalescing to accommodate fracture propagation. |
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Wos |
000489350600025 |
Publication Date |
2019-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-835x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.075 |
Times cited |
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Open Access |
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Notes |
; This research work has been exclusively supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no 716678). The X-ray computed,tomography facilities of the Department of Materials Engineering of the KU Leuven are financed by the Hercules Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). The authors acknowledge Professor F. Delannay from UCLouvain for fruitful discussions. ; |
Approved |
Most recent IF: 4.075 |
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Call Number |
UA @ admin @ c:irua:163706 |
Serial |
5387 |
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Author |
Ranjbar, S.; Shahmansouri, M.; Attri, P.; Bogaerts, A. |
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Title |
Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
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Volume |
127 |
Issue |
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Pages |
104064 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria. |
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Wos |
000603362700001 |
Publication Date |
2020-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4825 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.7 |
Times cited |
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Open Access |
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Notes |
Ministry of Science and Technology of Iran; Hercules Foundation; Flemish Government; EWI; S. R. acknowledges funding from the Ministry of Science and Technology of Iran. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the universitteit Antwerpen. We also would like to thank Dr. Charlotta Bengtson for her suggestions in writing this paper. |
Approved |
Most recent IF: 7.7; 2020 IF: 1.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:173860 |
Serial |
6437 |
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Author |
Ercolani, G.; Gorle, C.; Garcia Sánchez, C.; Corbari, C.; Mancini, M. |
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Title |
RAMS and WRF sensitivity to grid spacing in large-eddy simulations of the dry convective boundary layer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computers and fluids |
Abbreviated Journal |
Comput Fluids |
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Volume |
123 |
Issue |
123 |
Pages |
54-71 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Large-eddy simulations (LESS) are frequently used to model the planetary boundary layer, and the choice of the grid cell size, numerical schemes and sub grid model can significantly influence the simulation results. In the present paper the impact of grid spacing on LES of an idealized atmospheric convective boundary layer (CBL), for which the statistics and flow structures are well understood, is assessed for two mesoscale models: the Regional Atmospheric Modeling System (RAMS) and the Weather Research and Forecasting model (WRF). Nine simulations are performed on a fixed computational domain (6 x 6 x 2 km), combining three different horizontal (120, 60, 30 m) and vertical (20, 10, 5 m) spacings. The impact of the cell size on the CBL is investigated by comparing turbulence statistics and velocity spectra. The results demonstrate that both WRF and RAMS can perform LES of the CBL under consideration without requiring extremely high computational loads, but they also indicate the importance of adopting a computational grid that is adequate for the numerical schemes and subgrid models used. In both RAMS and WRF a horizontal cell size of 30 m is required to obtain a suitable turbulence reproduction throughout the CBL height. Considering the vertical grid spacing, WRF produced similar results for all the three tested values, while in RAMS it should be ensured that the aspect ratio of the cells does not exceed a value of 3. The two models were found to behave differently in function of the grid resolution, and they have different shortcomings in their prediction of CBL turbulence. WRF exhibits enhanced damping at the smallest scales, while RAMS is prone to the appearance of spurious fluctuations in the flow when the grid aspect ratio is too high. (C) 2015 Elsevier Ltd. All rights reserved. |
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Place of Publication |
Oxford |
Editor |
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Wos |
000365367500006 |
Publication Date |
2015-10-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0045-7930 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.313 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.313; 2015 IF: 1.619 |
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Call Number |
UA @ lucian @ c:irua:130200 |
Serial |
4236 |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000292675100062 |
Publication Date |
2011-02-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
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Author |
Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. |
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Title |
MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
12 |
Pages |
2567-2579 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000295769700014 |
Publication Date |
2011-07-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0010-4655; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.936 |
Times cited |
6 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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| |
Call Number |
UA @ lucian @ c:irua:93288 |
Serial |
2208 |
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| Permanent link to this record |
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Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
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| |
Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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| |
Volume |
197 |
Issue |
197 |
Pages |
17-26 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000362919500003 |
Publication Date |
2015-08-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
|
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| |
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
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| |
Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
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| Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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| |
Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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| |
Volume |
254 |
Issue |
|
Pages |
107379-10 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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| |
Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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| |
Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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| Permanent link to this record |
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Author |
Kara De Maeijer, P.; Craeye, B.; Snellings, R.; Kazemi-Kamyab, H.; Loots, M.; Janssens, K.; Nuyts, G. |
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Title |
Effect of ultra-fine fly ash on concrete performance and durability |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Construction And Building Materials |
Abbreviated Journal |
Constr Build Mater |
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| |
Volume |
263 |
Issue |
|
Pages |
120493-13 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
In the present study ultra-fine fly ash as a novel by-product obtained by a dry and closed separation process was investigated as cement replacement in concrete. The impact of ultra-fine fly ash on material properties was investigated following an upscaling as an approach considering paste, mortar and concrete properties. Two types of cement, Portland cement (CEMI) and slag cement (CEMIII), two types of ultra-fly ashes, one with particle size d90< 9.3lm (FA1) and second with d90< 4.6lm (FA2) were used.At paste- and mortar- level, cement was replaced at 0%, 15%, 25%, 35% and 50% with FA1 and FA2. At concrete- level, cement was replaced at 0%, 15% and 25% with different ratios of FA1 and FA2. The results at paste- and mortar- level showed that an increased fineness of the fly ash (FA2) contributes to better workability of the mix. For CEMI, the compressive strength of concrete with FA2 at 25% cement replacement was already equal to the reference 0% replacement concrete at the age of 28 days. For CEMIII, the compressive strength of concrete mix with FA1 with 15% and FA2 with 25% cement replacements reached the reference concrete value at the age of 91 days. Regarding the durability, replacing cement with ultra-fine fly ash (FA2) had a positive influence on the resistivity, chloride migration coefficient and alkali-silica reaction (ASR), and a negative influence on the carbonation resistance. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000582567100093 |
Publication Date |
2020-10-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0950-0618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.4 |
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 7.4; 2020 IF: 3.169 |
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Call Number |
UA @ admin @ c:irua:171815 |
Serial |
6498 |
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| Permanent link to this record |
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Author |
Omranian, S.R.; Geluykens, M.; Van Hal, M.; Hasheminejad, N.; Rocha Segundo, I.; Pipintakos, G.; Denys, S.; Tytgat, T.; Fraga Freitas, E.; Carneiro, J.; Verbruggen, S.; Vuye, C. |
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Title |
Assessing the potential of application of titanium dioxide for photocatalytic degradation of deposited soot on asphalt pavement surfaces |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Construction and building materials |
Abbreviated Journal |
Constr Build Mater |
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| |
Volume |
350 |
Issue |
|
Pages |
128859-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
It is known that pollutants and their irreparable influence can considerably jeopardize the environment and human health. Such disastrous, growing, hazardous particles urged researchers to find effective ways and diminish their destructive impacts and preserve our planet. This study evaluates the potential of incorporating Titanium Dioxide (TiO2) semiconductor nanoparticles on asphalt pavements to degrade pollutants without compromising bitumen performance. Accordingly, the Response Surface Method (RSM) was employed to develop an experimental matrix based on the central composite design. Image Analysis (IA) was used to determine the rate of soot degradation (as pollutant representative) using MATLAB and ImageJ software. Confocal Laser Scanning Microscopy (CLSM), Fourier Transform Infrared spectroscopy (FTIR), and Dynamic Shear Rheometer (DSR) were finally carried out to estimate the effects of adding different percentages of TiO2 on the micro -structural features and dispersion of the TiO2, chemical fingerprinting, and rheological performance of the bituminous binder. The results showed a promising potential of TiO2 to degrade soot (over 50%) during the conducted experiments. In addition, the RSM outcomes showed that applying a higher amount of TiO2 is more efficient for pollutant degradation. Finally, no negative impact was observed, neither on the rheological behavior nor on the aging susceptibility of the bitumen, even though the homogenous dispersion of the TiO2 was clearly captured via CLSM. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000848227000001 |
Publication Date |
2022-08-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0950-0618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 7.4 |
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| |
Call Number |
UA @ admin @ c:irua:189820 |
Serial |
7128 |
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| Permanent link to this record |
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Author |
Roose, D.; Leroux, F.; de Vocht, N.; Guglielmetti, C.; Pintelon, I.; Adriaensen, D.; Ponsaerts, P.; van der Linden, A.-M.; Bals, S. |
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Title |
Multimodal imaging of micron-sized iron oxide particles following in vitro and in vivo uptake by stem cells: down to the nanometer scale |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Contrast media and molecular imaging |
Abbreviated Journal |
Contrast Media Mol I |
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Volume |
9 |
Issue |
6 |
Pages |
400-408 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Bio-Imaging lab |
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Abstract |
In this study, the interaction between cells and micron-sized paramagnetic iron oxide (MPIO) particles was investigated by characterizing MPIO in their original state, and after cellular uptake in vitro as well as in vivo. Moreover, MPIO in the olfactory bulb were studied 9months after injection. Using various imaging techniques, cell-MPIO interactions were investigated with increasing spatial resolution. Live cell confocal microscopy demonstrated that MPIO co-localize with lysosomes after in vitro cellular uptake. In more detail, a membrane surrounding the MPIO was observed by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). Following MPIO uptake in vivo, the same cell-MPIO interaction was observed by HAADF-STEM in the subventricular zone at 1week and in the olfactory bulb at 9months after MPIO injection. These findings provide proof for the current hypothesis that MPIO are internalized by the cell through endocytosis. The results also show MPIO are not biodegradable, even after 9months in the brain. Moreover, they show the possibility of HAADF-STEM generating information on the labeled cell as well as on the MPIO. In summary, the methodology presented here provides a systematic route to investigate the interaction between cells and nanoparticles from the micrometer level down to the nanometer level and beyond. Copyright (c) 2014 John Wiley Sons, Ltd. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
S.l. |
Editor |
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Language |
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Wos |
000346172100001 |
Publication Date |
2014-04-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1555-4309; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.307 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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| |
Notes |
; The authors would like to thank Sofie Thys for her technical support. The UltraVIEW VoX spinning disk confocal microscope was purchased with support of the Hercules Foundation (Hercules Type 1: AUHA 09/001 and AUHA 11/01). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative no. 262348 European Soft Matter Infrastructure, ESMI), the Fund for Scientific Research- Flanders and the Flemish Institute for Science and Technology and the Belgian government through the Interuniversity Attraction Pole Program (IAP- PAI). ; |
Approved |
Most recent IF: 3.307; 2014 IF: 2.923 |
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| |
Call Number |
UA @ lucian @ c:irua:122750 |
Serial |
2222 |
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| Permanent link to this record |
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| |
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Author |
Roose, D.; Leroux, F.; De Vocht, N.; Guglielmetti, C.; Pintelon, I.; Adriaensen, D.; Ponsaerts, P.; Van der Linden, A.; Bals, S. |
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Title |
Multimodal imaging of micron-sized iron oxide particles following in vitro and in vivo uptake by stem cells: down to the nanometer scale |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Contrast Media & Molecular Imaging |
Abbreviated Journal |
Contrast Media Mol I |
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Volume |
9 |
Issue |
6 |
Pages |
400-408 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
| |
Abstract |
In this study, the interaction between cells and micron-sized paramagnetic iron oxide (MPIO) particles was investigated by characterizing MPIO in their original state, and after cellular uptake in vitro as well as in vivo. Moreover, MPIO in the olfactory bulb were studied 9 months after injection. Using various imaging techniques, cell-MPIO interactions were investigated with increasing spatial resolution. Live cell confocal microscopy demonstrated that MPIO co-localize with lysosomes after in vitro cellular uptake. In more detail, a membrane surrounding the MPIO was observed by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). Following MPIO uptake in vivo, the same cell-MPIO interaction was observed by HAADF-STEM in the subventricular zone at 1 week and in the olfactory bulb at 9 months after MPIO injection. These findings provide proof for the current hypothesis that MPIO are internalized by the cell through endocytosis. The results also show MPIO are not biodegradable, even after 9 months in the brain. Moreover, they show the possibility of HAADF-STEM generating information on the labeled cell as well as on the MPIO. In summary, the methodology presented here provides a systematic route to investigate the interaction between cells and nanoparticles from the micrometer level down to the nanometer level and beyond. |
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Address |
EMAT, University of Antwerp, Antwerp, Belgium; Bio-Imaging Lab, University of Antwerp, Antwerp, Belgium; Laboratory of Experimental Hematology, University of Antwerp, Antwerp, Belgium |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000346172100002 |
Publication Date |
2014-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1555-4309; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.307 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
IAP-PAI; 262348 ESMI; Hercules Type 1: AUHA 09/001 and AUHA 11/01 |
Approved |
Most recent IF: 3.307; 2014 IF: 2.923 |
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Call Number |
UA @ lucian @ |
Serial |
3938 |
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| Permanent link to this record |
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Author |
Kolev, I.; Bogaerts, A. |
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Title |
Numerical models of the planar magnetron glow discharges |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Contributions to plasma physics |
Abbreviated Journal |
Contrib Plasm Phys |
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Volume |
44 |
Issue |
7/8 |
Pages |
582-588 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000225541000003 |
Publication Date |
2004-11-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0863-1042;1521-3986; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.44 |
Times cited |
22 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.44; 2004 IF: 0.701 |
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Call Number |
UA @ lucian @ c:irua:49069 |
Serial |
2402 |
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Author |
Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. |
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Title |
Plasmonic effects in the neutralization of slow ions at a metallic surface |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Contributions to Plasma Physics |
Abbreviated Journal |
Contrib. Plasma Phys |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001067651300001 |
Publication Date |
2023-09-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0863-1042 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 1.6; 2023 IF: 1.44 |
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Call Number |
EMAT @ emat @c:irua:200330 |
Serial |
8962 |
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Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
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Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
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Volume |
430 |
Issue |
|
Pages |
213655 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000615299000008 |
Publication Date |
2020-12-13 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0010-8545 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.324 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 13.324 |
|
| |
Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
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| Permanent link to this record |
| |
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| |
|
Author |
Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D. |
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| |
Title |
Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
|
| |
Volume |
|
Issue |
|
Pages |
1-8 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000549651600001 |
Publication Date |
2020-06-30 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.8 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ; |
Approved |
Most recent IF: 1.8; 2020 IF: 0.879 |
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| |
Call Number |
UA @ admin @ c:irua:171292 |
Serial |
6478 |
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| Permanent link to this record |
| |
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| |
|
Author |
Penders, A.; Konstantinovic, M.J.; Van Renterghem, W.; Bosch, R.W.; Schryvers, D. |
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| |
Title |
TEM investigation of SCC crack tips in high Si stainless steel tapered specimens |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
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| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The stress corrosion cracking (SCC) mechanism is investigated in high Si duplex stainless steel in a simulated PWR environment based on TEM analysis of FIB-extracted SCC crack tips. The microstructural investigation in the near vicinity of SCC crack tips illustrates a strain-rate dependence in SCC mechanisms. Detailed analysis of the crack tip morphology, that includes crack tip oxidation and surrounding deformation field, indicates the existence of an interplay between corrosion- and deformation-driven failure as a function of the strain rate. Slow strain-rate crack tips exhibit a narrow cleavage failure which can be linked to the film-induced failure mechanism, while rounded shaped crack tips for faster strain rates could be related to the strain-induced failure. As a result, two nominal strain-rate-dependent failure regimes dominated either by corrosion or deformation-driven cracking mechanisms can be distinguished. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000695956400001 |
Publication Date |
2021-09-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.879 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 0.879 |
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| |
Call Number |
UA @ admin @ c:irua:181533 |
Serial |
6892 |
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| Permanent link to this record |
| |
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| |
|
Author |
Vanhumbeeck, J.-F.; Tian, H.; Schryvers, D.; Proost, J. |
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| |
Title |
Stress-assisted crystallisation in anodic titania |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Corrosion science |
Abbreviated Journal |
Corros Sci |
|
| |
Volume |
53 |
Issue |
4 |
Pages |
1269-1277 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The relationship between the microstructural and internal stress evolution during Ti anodising is discussed. Samples anodised galvanostatically to 12 V and 40 V, corresponding to different stages of the internal stress evolution, were examined by in-plane and cross-section transmission electron microscopy. Electron diffraction patterns have been complemented with stoichiometry data obtained from energy loss near edge structure spectra. The sample anodised to 40 V was observed to consist of two regions, with a crystallised inner region adjacent to the metal/oxide interface. Crystallisation of this region is associated with the presence of large compressive internal stresses which build up during anodising up to 12 V. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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| |
Language |
|
Wos |
000288972000016 |
Publication Date |
2010-12-31 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0010-938X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.245 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
Fwo |
Approved |
Most recent IF: 5.245; 2011 IF: 3.734 |
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| |
Call Number |
UA @ lucian @ c:irua:88385 |
Serial |
3177 |
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| Permanent link to this record |
| |
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| |
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Author |
Tunca, B.; Lapauw, T.; Callaert, C.; Hadermann, J.; Delville, R.; Caspi, E.'ad N.; Dahlqvist, M.; Rosen, J.; Marshal, A.; Pradeep, K.G.; Schneider, J.M.; Vleugels, J.; Lambrinou, K. |
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| |
Title |
Compatibility of Zr₂AlC MAX phase-based ceramics with oxygen-poor, static liquid lead-bismuth eutectic |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Corrosion Science |
Abbreviated Journal |
Corros Sci |
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| |
Volume |
171 |
Issue |
|
Pages |
108704-108719 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
This work investigates the compatibility of Zr2AlC MAX phase-based ceramics with liquid LBE, and proposes a mechanism to explain the observed local Zr2AlC/LBE interaction. The ceramics were exposed to oxygen-poor (C-O <= 2.2 x 10(-10) mass%), static liquid LBE at 500 degrees C for 1000 h. A new Zr-2(Al,Bi,Pb)C MAX phase solid solution formed in-situ in the LBE-affected Zr2AlC grains. Out-of-plane ordering was favorable in the new solid solution, whereby A-layers with high and low-Bi/Pb contents alternated in the crystal structure, in agreement with first-principles calculations. Bulk Zr-2(Al,Bi,Pb)C was synthesized by reactive hot pressing to study the crystal structure of the solid solution by neutron diffraction. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000537624600005 |
Publication Date |
2020-04-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0010-938x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.3 |
Times cited |
3 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; B.T. acknowledges the financial support of the SCK CEN Academy for Nuclear Science and Technology (Belgium). This research was partly funded by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/ 2007-2013 under Grant Agreement No. 604862 (FP7 MatISSE), the MYRRHA project (SCK CEN, Belgium), as well as by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). The performed research falls within the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials (JPNM). The authors gratefully acknowledge the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM)) and the Knut and Alice Wallenberg (KAW) foundation. The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) and the PDC Center for High Performance Computing. E.N.C. thanks Offir Ozeri for his help in NPD data acquiring. ; |
Approved |
Most recent IF: 8.3; 2020 IF: 5.245 |
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| |
Call Number |
UA @ admin @ c:irua:170157 |
Serial |
6475 |
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| Permanent link to this record |
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| |
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Author |
Charalampopoulou, E.; Delville, R.; Verwerft, M.; Lambrinou, K.; Schryvers, D. |
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| |
Title |
Transmission electron microscopy study of complex oxide scales on DIN 1.4970 steel exposed to liquid Pb-Bi eutectic |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Corrosion science |
Abbreviated Journal |
Corrosion Science |
|
| |
Volume |
147 |
Issue |
|
Pages |
22-31 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The deployment of Gen-IV lead-cooled fast reactors requires a good compatibility between the selected structural/cladding steels and the inherently corrosive heavy liquid metal coolant. An effective liquid metal corrosion mitigation strategy involves the in-situ steel passivation in contact with the oxygen-containing Pb-alloy coolant. Transmission electron microscopy was used in this work to study the multi-layered oxide scales forming on an austenitic stainless steel fuel cladding exposed to oxygen-containing (CO ≈ 10−6 mass%) static liquid leadbismuth eutectic (LBE) for 1000 h between 400 and 500 °C. The oxide scale constituents were analyzed, including the intertwined phases comprising the innermost biphasic layer. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000456902100003 |
Publication Date |
2018-10-31 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0010938X |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
5 |
Open Access |
OpenAccess |
|
| |
Notes |
The authors would like to thank J. Joris for the technical support during corrosion testing and J. Lim for the manufacturing and calibration of the oxygen sensors and oxygen pumps used in this work. E. Charalampopoulou personally thanks H. Heidari, S. Pourbabak, A. Orekhov (EMAT) and N. Cautaerts (EMAT, SCK•CEN), for their valuable help with the training of the FEI Tecnai Osiris S/TEM and Jeol 3000 S/ TEM, respectively, as well as S. Van den Broeck (EMAT), J. Pakarinen (SCK•CEN) and W. Van Renterghem (SCK•CEN) for FIB sample preparation. Moreover, the authors gratefully acknowledge the funding provided in the framework of the ongoing development of the MYRRHA irradiation facility. The research leading to these results falls within the framework of the European Energy Research Alliance Joint Programme on Nuclear Materials (EERA JPNM). |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:157541 |
Serial |
5164 |
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| Permanent link to this record |
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| |
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Author |
Snoeck, E.; Van Tendeloo, G. |
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| |
Title |
Networking strategies of the microscopy community for improved utilisation of advanced instruments : (3) two European initiatives to support TEM infrastructures and promote electron microscopy over Europe, ESTEEM (20062011) and ESTEEM 2 (20122016) |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
15 |
Issue |
2-3 |
Pages |
281-284 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The ESTEEM consortium of electron microscopy laboratories for materials science and solid-state physics has been created as an EU-supported delocalized infrastructure (I3) to bring together the major electron microscopy centres in Europe. Its main objectives were to develop networking, to offer transnational access to these centres with specialized and complementary techniques and skills and to upgrade in close collaboration different technical and methodological aspects such as tomography, spectroscopy, holography, detectors, and specimen holders. These efforts were aimed to strengthen the position of European microscopy and to generate new technologies potentially of high relevance in many domains identified as strategic. Following the success of the first program, ESTEEM has been reconducted in 2012 for four more years with an enlarged set of partners. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Paris |
Editor |
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| |
Language |
|
Wos |
000334013600017 |
Publication Date |
2014-01-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1631-0705; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
2.048 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.048; 2014 IF: 2.035 |
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| |
Call Number |
UA @ lucian @ c:irua:115550 |
Serial |
2293 |
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| Permanent link to this record |
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| |
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Author |
Bals, S.; Goris, B.; Altantzis, T.; Heidari, H.; Van Aert, S.; Van Tendeloo, G. |
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| |
Title |
Seeing and measuring in 3D with electrons |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
15 |
Issue |
2-3 |
Pages |
140-150 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Modern TEM enables the investigation of nanostructures at the atomic scale. However, TEM images are only two-dimensional (2D) projections of a three-dimensional (3D) object. Electron tomography can overcome this limitation. The technique is increasingly focused towards quantitative measurements and reaching atomic resolution in 3D has been the ultimate goal for many years. Therefore, one needs to optimize the acquisition of the data, the 3D reconstruction techniques as well as the quantification methods. Here, we will review a broad range of methodologies and examples. Finally, we will provide an outlook and will describe future challenges in the field of electron tomography. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Paris |
Editor |
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| |
Language |
|
Wos |
000334013600005 |
Publication Date |
2014-01-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1631-0705; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.048 |
Times cited |
15 |
Open Access |
OpenAccess |
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| |
Notes |
(FWO;Belgium); European Research Council under the 7th Framework Program (FP7); ERC grant No.246791 – COUNTATOMS; ERC grant No.335078 – COLOURATOMS; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 2.048; 2014 IF: 2.035 |
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| |
Call Number |
UA @ lucian @ c:irua:113855 |
Serial |
2960 |
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| Permanent link to this record |
| |
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| |
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Author |
Verbeeck, J.; Guzzinati, G.; Clark, L.; Juchtmans, R.; Van Boxem, R.; Tian, H.; Béché, A.; Lubk, A.; Van Tendeloo, G. |
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| |
Title |
Shaping electron beams for the generation of innovative measurements in the (S)TEM |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
|
| |
Volume |
15 |
Issue |
2-3 |
Pages |
190-199 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
In TEM, a typical goal consists of making a small electron probe in the sample plane in order to obtain high spatial resolution in scanning transmission electron microscopy. In order to do so, the phase of the electron wave is corrected to resemble a spherical wave compensating for aberrations in the magnetic lenses. In this contribution, we discuss the advantage of changing the phase of an electron wave in a specific way in order to obtain fundamentally different electron probes opening up new applications in the (S)TEM. We focus on electron vortex states as a specific family of waves with an azimuthal phase signature and discuss their properties, production and applications. The concepts presented here are rather general and also different classes of probes can be obtained in a similar fashion, showing that electron probes can be tuned to optimize a specific measurement or interaction. |
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Address |
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Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Paris |
Editor |
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| |
Language |
|
Wos |
000334013600009 |
Publication Date |
2014-02-01 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1631-0705; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.048 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
Vortex ECASJO_; |
Approved |
Most recent IF: 2.048; 2014 IF: 2.035 |
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| |
Call Number |
UA @ lucian @ c:irua:116946UA @ admin @ c:irua:116946 |
Serial |
2992 |
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| Permanent link to this record |
| |
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| |
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Author |
Pardoen, T.; Colla, M.-S.; Idrissi, H.; Amin-Ahmadi, B.; Wang, B.; Schryvers, D.; Bhaskar, U.K.; Raskin, J.-P. |
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| |
Title |
A versatile lab-on-chip test platform to characterize elementary deformation mechanisms and electromechanical couplings in nanoscopic objects |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
485-495 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A nanomechanical on-chip test platform has recently been developed to deform under a variety of loading conditions freestanding thin films, ribbons and nanowires involving submicron dimensions. The lab-on-chip involves thousands of elementary test structures from which the elastic modulus, strength, strain hardening, fracture, creep properties can be extracted. The technique is amenable to in situ transmission electron microscopy (TEM) investigations to unravel the fundamental underlying deformation and fracture mechanisms that often lead to size-dependent effects in small-scale samples. The method allows addressing electrical and magnetic couplings as well in order to evaluate the impact of large mechanical stress levels on different solid-state physics phenomena. We had the chance to present this technique in details to Jacques Friedel in 2012 who, unsurprisingly, made a series of critical and very relevant suggestions. In the spirit of his legacy, the paper will address both mechanics of materials related phenomena and couplings with solids state physics issues. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000373524300020 |
Publication Date |
2015-12-01 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1631-0705 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.048 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
This research has been performed with the financial support of the “Politique scientifique fédérale” under the framework of the interuniversity attraction poles program, IAP7/21, as well as with the support of the “Communauté française de Belgique” under the program “Actions de recherche concertées” ARC 05/10-330 and ARC Convention No. 11/16-037. The support of the “Fonds belge pour la recherche dans l'industrie et l'agriculture (FRIA)” for M.-S. Colla is also gratefully acknowledged as are the FWO research projects G012012N “Understanding nanocrystalline mechanical behavior from structural investigations” for B. Amin-Ahmadi. |
Approved |
Most recent IF: 2.048 |
|
| |
Call Number |
c:irua:129995 |
Serial |
4014 |
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| Permanent link to this record |
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Author |
Cotte, M.; Genty-Vincent, A.; Janssens, K.; Susini, J. |
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| |
Title |
Applications of synchrotron X-ray nano-probes in the field of cultural heritage |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
|
| |
Volume |
19 |
Issue |
7 |
Pages |
575-588 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Synchrotron-based techniques are increasingly used in the field of cultural heritage, and this review focuses notably on the application of nano-beams to access high-spatial-resolution information on fragments sampled in historical or model artworks. Depending on the targeted information, various nano-analytical techniques can be applied, providing both identification and localization of the various components. More precisely, nano-X-ray fluorescence probes elements, nano-X-ray diffraction identify crystalline phases, and nano X-ray absorption spectroscopy is sensitive to speciation. Furthermore, computed tomography-based techniques can provide useful information about the morphology and in particular the porosity of materials. (C) 2018 Academie des sciences. Published by Elsevier Masson SAS. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000451631400006 |
Publication Date |
2018-08-13 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1631-0705; 1878-1535 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.048 |
Times cited |
3 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.048 |
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Call Number |
UA @ admin @ c:irua:156320 |
Serial |
5476 |
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| Permanent link to this record |
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Author |
Pilehvar, S.; Gielkens, K.; Trashin, S.A.; Dardenne, F.; Blust, R.; De Wael, K. |
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Title |
(Electro)sensing of phenicol antibiotics : a review |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Critical reviews in food science and nutrition |
Abbreviated Journal |
Crit Rev Food Sci |
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Volume |
56 |
Issue |
14 |
Pages |
2416-2429 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The presence of residues from frequent antibiotic use in animal feed can cause serious health risks by contaminating products for human consumption such as meat and milk. The present article gives an overview of the electrochemical methods developed for the detection of phenicol antibiotic residues (chloramphenicol, thiamphenicol, and florfenicol) in different kinds of foodstuffs. Electrochemical sensors based on different biomolecules and nanomaterials are described. The detection limit of various developed methods with their advantages and disadvantage will be highlighted. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000382757200015 |
Publication Date |
2015-04-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1040-8398 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.077 |
Times cited |
13 |
Open Access |
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Notes |
; The authors are highly thankful for the University of Antwerp Grants (DOCPRO/ IWS). ; |
Approved |
Most recent IF: 6.077 |
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Call Number |
UA @ admin @ c:irua:125663 |
Serial |
5585 |
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| Permanent link to this record |
