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	Author	Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H.
	Title	Theoretical prediction of the PtOX (X = S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials			Type	A1 Journal article
	Year	2021	Publication	Physica E-Low-Dimensional Systems & Nanostructures	Abbreviated Journal	Physica E
	Volume	131	Issue		Pages	114732
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000647410700007	Publication Date	2021-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.221
	Call Number	UA @ admin @ c:irua:178346			Serial	7030
Permanent link to this record



	Author	Mudronja, D.; Vanmeert, F.; Fazinic, S.; Janssens, K.; Tibljas, D.; Desnica, V.
	Title	Protection of stone monuments using a brushing treatment with ammonium oxalate			Type	A1 Journal article
	Year	2021	Publication	Coatings	Abbreviated Journal	Coatings
	Volume	11	Issue	4	Pages	379
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Stone monuments and buildings are susceptible to weathering. Carbonate-based stones are especially vulnerable in acidic environments, whereas magmatic acidic stones are more susceptible to chemical weathering in basic environments. To slow down surface corrosion of limestone and marble artworks/buildings, protective coatings which inhibit calcite dissolution have been proposed. In this work, samples from two stone types with different porosity were treated with ammonium oxalate (AmOx) to create a protective layer of calcium oxalate (CaOx) using the previously developed brushing method. Two different synchrotron microscopy experiments were performed to determine its protective capability. X-ray powder diffraction (SR-mu-XRPD) in transmission geometry allowed visualization of the distributions of calcium carbonate and oxalates along the sample depths. In a second step, X-ray fluorescence (SR-mu-XRF) was used to check the efficiency/integrity of the protective surface coating layer. This was done by measuring the sulfur distribution on the stone surface after exposing the protected stones to sulfuric acid. XRPD showed the formation of a protective oxalate layer with a thickness of 5-15 mu m on the less porous stone, while a 20-30 mu m thick layer formed on the more porous stone. The XRF study showed that the optimal treatment time depends on the stone porosity. Increasing the treatment time from 1 to 3 h resulted in a decreased efficiency of the protective layer for the low porosity stone. We assume that this is due to the formation of vertical channels (cracks) in the protective layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000642940900001	Publication Date	2021-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-6412	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.175	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.175
	Call Number	UA @ admin @ c:irua:178271			Serial	8428
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	Author	Vanraes, P.; Bogaerts, A.
	Title	Laser-induced excitation mechanisms and phase transitions in spectrochemical analysis – Review of the fundamentals			Type	A1 Journal article
	Year	2021	Publication	Spectrochimica Acta Part B-Atomic Spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	179	Issue		Pages	106091
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nowadays, lasers are commonly applied in spectrochemical analysis methods, for sampling, plasma formation or a combination of both. Despite the numerous investigations that have been performed on these applications, the underlying processes are still insufficiently understood. In order to fasten progress in the field and in honor of the lifework of professor Rick Russo, we here provide a brief overview of the fundamental mechanisms in lasermatter interaction as proposed in literature, and throw the spotlight on some aspects that have not received much attention yet. For an organized discussion, we choose laser ablation, laser desorption and the associated gaseous plasma formation as the central processes in this perspective article, based on a classification of the laserbased spectrochemical analysis techniques and the corresponding laser-matter interaction regimes. First, we put the looking glass over the excitation and thermalization mechanisms in the laser-irradiated condensed phase, for which we propose the so-called multi-plasma model. This novel model can be understood as an extension of the well-known two-temperature model, featuring multiple thermodynamic dimensions, each of which corresponds to a quasi-particle type. Next, the focus is placed on the mass transfer and ionization mechanisms, after which we shortly highlight the possible role of anisotropic and magnetic effects in the laser-excited material. We hope this perspective article motivates more fundamental research on laser-matter interaction, as a continuation of the lifework of Rick Russo.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000631868700005	Publication Date	2021-03-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited		Open Access	OpenAccess
	Notes	University of Antwerp; We acknowledge funding by a University of Antwerp BOF grant and by a University of Antwerp Methusalem grant.			Approved	Most recent IF: 3.241
	Call Number	PLASMANT @ plasmant @c:irua:176876			Serial	6710
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	Author	Van Cauwenbergh, P.; Samaee, V.; Thijs, L.; Nejezchlebova, J.; Sedlak, P.; Ivekovic, A.; Schryvers, D.; Van Hooreweder, B.; Vanmeensel, K.
	Title	Unravelling the multi-scale structure-property relationship of laser powder bed fusion processed and heat-treated AlSi10Mg			Type	A1 Journal article
	Year	2021	Publication	Scientific Reports	Abbreviated Journal	Sci Rep-Uk
	Volume	11	Issue	1	Pages	6423
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Tailoring heat treatments for Laser Powder Bed Fusion (LPBF) processed materials is critical to ensure superior and repeatable material properties for high-end applications. This tailoring requires in-depth understanding of the LPBF-processed material. Therefore, the current study aims at unravelling the threefold interrelationship between the process (LPBF and heat treatment), the microstructure at different scales (macro-, meso-, micro-, and nano-scale), and the macroscopic material properties of AlSi10Mg. A similar solidification trajectory applies at different length scales when comparing the solidification of AlSi10Mg, ranging from mould-casting to rapid solidification (LPBF). The similarity in solidification trajectories triggers the reason why the Brody-Flemings cellular microsegregation solidification model could predict the cellular morphology of the LPBF as-printed microstructure. Where rapid solidification occurs at a much finer scale, the LPBF microstructure exhibits a significant grain refinement and a high degree of silicon (Si) supersaturation. This study has identified the grain refinement and Si supersaturation as critical assets of the as-printed microstructure, playing a vital role in achieving superior mechanical and thermal properties during heat treatment. Next, an electrical conductivity model could accurately predict the Si solute concentration in LPBF-processed and heat-treated AlSi10Mg and allows understanding the microstructural evolution during heat treatment. The LPBF-processed and heat-treated AlSi10Mg conditions (as-built (AB), direct-aged (DA), stress-relieved (SR), preheated (PH)) show an interesting range of superior mechanical properties (tensile strength: 300-450 MPa, elongation: 4-13%) compared to the mould-cast T6 reference condition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000632047000003	Publication Date	2021-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.259
	Call Number	UA @ admin @ c:irua:177634			Serial	6791
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	Author	Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K.
	Title	Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures			Type	A1 Journal article
	Year	2021	Publication	Sensors And Actuators B-Chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	337	Issue		Pages	129819
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640386500001	Publication Date	2021-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.401	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.401
	Call Number	UA @ admin @ c:irua:176353			Serial	7762
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	Author	van der Jeught, S.; Muyshondt, P.G.G.; Lobato, I.
	Title	Optimized loss function in deep learning profilometry for improved prediction performance			Type	A1 Journal article
	Year	2021	Publication	JPhys Photonics	Abbreviated Journal
	Volume	3	Issue	2	Pages	024014
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Single-shot structured light profilometry (SLP) aims at reconstructing the 3D height map of an object from a single deformed fringe pattern and has long been the ultimate goal in fringe projection profilometry. Recently, deep learning was introduced into SLP setups to replace the task-specific algorithm of fringe demodulation with a dedicated neural network. Research on deep learning-based profilometry has made considerable progress in a short amount of time due to the rapid development of general neural network strategies and to the transferrable nature of deep learning techniques to a wide array of application fields. The selection of the employed loss function has received very little to no attention in the recently reported deep learning-based SLP setups. In this paper, we demonstrate the significant impact of loss function selection on height map prediction accuracy, we evaluate the performance of a range of commonly used loss functions and we propose a new mixed gradient loss function that yields a higher 3D surface reconstruction accuracy than any previously used loss functions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000641030000001	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2515-7647	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:178171			Serial	6797
Permanent link to this record



	Author	Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H.
	Title	Resource effectiveness of the European automotive sector : a statistical entropy analysis over time			Type	A1 Journal article
	Year	2021	Publication	Resources Conservation And Recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	169	Issue		Pages	105558
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The European automotive sector is faced with potentially disruptive challenges. In particular, the projected increase in the share of electric vehicles (EVs) and calls to prepare for the implementation of more circular economy (CE) strategies are increasingly demanding systemic adaptations. Given the goals of the CE, the adaptations should enable a maximal preservation of the function and value of products (e.g. extension of lifetime), components (e.g. reuse of parts) and materials (e.g., material recycling), thus saving on the energy, materials and effort that would be required to restore the lost functionalities. In this context, statistical entropy analysis (SEA) is proposed as a methodology to assess the effort needed for preserving and restoring functionality at different product, component and material life cycle stages. Effort is measured as changes in statistical entropy that are caused by concentration and dilution activities in the production – consumption – End-of-Life (EoL) system. SEA was applied to a generic model of the European automotive system, in combination with a stock-driven model and a material flow analysis (MFA), allowing statistical entropy changes to be projected over time. The paper demonstrates how SEA can facilitate decision making on the transition towards a more circular economy by quantifying the effects of particular CE strategies and their combinations. The results show that without any additional system adaptations, an increasing share of EVs towards the year 2050 will lead to substantially increased effort in production as well as end-of-life vehicle treatment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000657320800074	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.313	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.313
	Call Number	UA @ admin @ c:irua:179770			Serial	8475
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	Author	Madsen, J.; Pennycook, T.J.; Susi, T.
	Title	ab initio description of bonding for transmission electron microscopy			Type	A1 Journal article
	Year	2021	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	231	Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but electron scattering simulations based on atomistic models are widely used in materials science and structural biology. Since electron scattering is dominated by the nuclear cores, the scattering potential is typically described by the widely applied independent atom model. This approximation is fast and fairly accurate, especially for scanning TEM (STEM) annular dark-field contrast, but it completely neglects valence bonding and its effect on the transmitting electrons. However, an emerging trend in electron microscopy is to use new instrumentation and methods to extract the maximum amount of information from each electron. This is evident in the increasing popularity of techniques such as 4D-STEM combined with ptychography in materials science, and cryogenic microcrystal electron diffraction in structural biology, where subtle differences in the scattering potential may be both measurable and contain additional insights. Thus, there is increasing interest in electron scattering simulations based on electrostatic potentials obtained from first principles, mainly via density functional theory, which was previously mainly required for holography. In this Review, we discuss the motivation and basis for these developments, survey the pioneering work that has been published thus far, and give our outlook for the future. We argue that a physically better justified ab initio description of the scattering potential is both useful and viable for an increasing number of systems, and we expect such simulations to steadily gain in popularity and importance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744190300006	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.843
	Call Number	UA @ admin @ c:irua:183955			Serial	6850
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	Author	Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M.
	Title	Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal			Type	A1 Journal article
	Year	2021	Publication	Radiation Measurements	Abbreviated Journal	Radiat Meas
	Volume	142	Issue		Pages	106564
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000639160300003	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1350-4487	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.442	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.442
	Call Number	UA @ admin @ c:irua:178307			Serial	8265
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	Author	Petrović, A. p.; Raju, M.; Tee, X. y.; Louat, A.; Maggio-Aprile, I.; Menezes, R. m.; Wyszyński, M. j.; Duong, N. k.; Reznikov, M.; Renner, C.; Milošević, M.V.; Panagopoulos, C.
	Title	Skyrmion-(Anti)Vortex Coupling in a Chiral Magnet-Superconductor Heterostructure			Type	A1 Journal article
	Year	2021	Publication	Physical Review Letters	Abbreviated Journal	Phys Rev Lett
	Volume	126	Issue	11	Pages	117205
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report experimental coupling of chiral magnetism and superconductivity in [IrFeCoPt]/Nb heterostructures. The stray field of skyrmions with radius ~50nm is sufficient to nucleate antivortices in a 25nm Nb film, with unique signatures in the magnetization, critical current and flux dynamics, corroborated via simulations. We also detect a thermally-tunable Rashba-Edelstein exchange coupling in the isolated skyrmion phase. This realization of a strongly interacting skyrmion-(anti)vortex system opens a path towards controllable topological hybrid materials, unattainable to date.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652825200011	Publication Date	2021-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	20	Open Access	OpenAccess
	Notes	National Research Foundation Singapore, NRFNRFI2015-04 ; Ministry of Education – Singapore, MOE2018-T3-1-002 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 182652 ; Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; Flemish Government; European Cooperation in Science and Technology, CA16218 ; CalcUA Flemish Supercomputer Center;			Approved	Most recent IF: 8.462
	Call Number	CMT @ cmt @c:irua:177505			Serial	6754
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	Author	Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M.
	Title	Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	154	Issue	11	Pages	114503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000629831900001	Publication Date	2021-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:177579			Serial	6967
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	Author	Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V.
	Title	Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	12	Pages	125418
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000646179300003	Publication Date	2021-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	18	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @c:irua:177506			Serial	6756
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	Author	Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R.
	Title	Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes			Type	A1 Journal article
	Year	2021	Publication	Frontiers In Chemistry	Abbreviated Journal	Front Chem
	Volume	9	Issue		Pages	641147
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000634708900001	Publication Date	2021-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2296-2646	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.994	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.994
	Call Number	UA @ admin @ c:irua:177704			Serial	7861
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	Author	Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V
	Title	Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene			Type	A1 Journal article
	Year	2021	Publication	Journal Of The American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	143	Issue	11	Pages	4213-4223
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000634761500021	Publication Date	2021-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 13.858
	Call Number	UA @ admin @ c:irua:177697			Serial	6790
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	Author	Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
	Title	First-principles study of defects at Σ3 grain boundaries in CuGaSe2			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume		Issue		Pages	114263
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract	We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652668500013	Publication Date	2021-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	1	Open Access	OpenAccess
	Notes	Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.554
	Call Number	EMAT @ emat @c:irua:176544			Serial	6703
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	Author	Koo, J.; Dahl, A.B.; Bærentzen, J.A.; Chen, Q.; Bals, S.; Dahl, V.A.
	Title	Shape from projections via differentiable forward projector for computed tomography			Type	A1 Journal article
	Year	2021	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	224	Issue		Pages	113239
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In computed tomography, the reconstruction is typically obtained on a voxel grid. In this work, however, we propose a mesh-based reconstruction method. For tomographic problems, 3D meshes have mostly been studied to simulate data acquisition, but not for reconstruction, for which a 3D mesh means the inverse process of estimating shapes from projections. In this paper, we propose a differentiable forward model for 3D meshes that bridge the gap between the forward model for 3D surfaces and optimization. We view the forward projection as a rendering process, and make it differentiable by extending recent work in differentiable rendering. We use the proposed forward model to reconstruct 3D shapes directly from projections. Experimental results for single-object problems show that the proposed method outperforms traditional voxel-based methods on noisy simulated data. We also apply the proposed method on electron tomography images of nanoparticles to demonstrate the applicability of the method on real data.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744576800008	Publication Date	2021-03-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	3	Open Access	OpenAccess
	Notes	EU Horizon 2020 MSCA Innovative Training Network MUMMERING Grant Number 765604.			Approved	Most recent IF: 2.843
	Call Number	EMAT @ emat @c:irua:183267			Serial	6825
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	Author	Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H.
	Title	A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
	Volume	45	Issue	18	Pages	8291-8296
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000642436200001	Publication Date	2021-03-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:178300			Serial	6964
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	Author	Srivastava, A.; Van Passel, S.; Valkering, P.; Laes, E.J.W.
	Title	Power outages and bill savings : a choice experiment on residential demand response acceptability in Delhi			Type	A1 Journal article
	Year	2021	Publication	Renewable & Sustainable Energy Reviews	Abbreviated Journal	Renew Sust Energ Rev
	Volume	143	Issue		Pages	110904
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	This paper conducts a discrete choice experiment among 167 households in the Delhi region in India, to study the acceptability of demand response (DR) programs among upper-income households. Attributes include rate types, rate bands, reductions in power outages, and expected monthly savings. Results indicate a preference for time-of-use pricing over real-time pricing, and a preference for three rate slabs per day over two. Respondents prioritize reductions in power outages and minimizing potential expenses, reflecting the financial sensitivity and energy poverty relative to other countries. Respondents' ages and incomes further affect the value that they attach to reductions in power outages. The paper proposes various structures of DR programs that could achieve high predicted enrollment and concludes by estimating the potential benefits of implementing such programs. Overall, the analysis indicates that a DR program could be feasible in a developing country context, particularly if it is designed keeping in mind local socio-economic considerations. This may be supported through further confirmatory research.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000637710200016	Publication Date	2021-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1364-0321; 1879-0690	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.05	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 8.05
	Call Number	UA @ admin @ c:irua:178188			Serial	6938
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	Author	González‐Rubio, G.; Díaz‐Núñez, P.; Albrecht, W.; Manzaneda‐González, V.; Bañares, L.; Rivera, A.; Liz‐Marzán, L.M.; Peña‐Rodríguez, O.; Bals, S.; Guerrero‐Martínez, A.
	Title	Controlled Alloying of Au@Ag Core–Shell Nanorods Induced by Femtosecond Laser Irradiation			Type	A1 Journal article
	Year	2021	Publication	Advanced Optical Materials	Abbreviated Journal	Adv Opt Mater
	Volume		Issue		Pages	2002134
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000625964300001	Publication Date	2021-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2195-1071	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.875	Times cited	10	Open Access	OpenAccess
	Notes	G.G.‐R., P.D.‐N., and W.A. contributed equally to this work. This work was funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grant Nos. RTI2018‐095844‐B‐I00, PID2019‐105325RB, and PGC2018‐096444‐B‐I00), the Madrid Regional Government (Grant Nos. P2018/NMT‐4389 and S2018/EMT‐4437), and the EUROfusion Consortium (grant ENR‐IFE19.CCFE‐01). This work was supported by COST (European Cooperation in Science and Technology) Action TUMIEE (Grant No. CA17126). S.B. and W.A. acknowledge funding from the European Research Council under the European Union's Horizon 2020 Research and Innovation Program (ERC Consolidator Grant No. 815128 – REALNANO). All the authors acknowledge funding from the European Commission (Grant No. E180900184‐EUSMI). G.G.‐R. thanks the Spanish MICIU for an FPI (Grant No. BES‐2014‐068972) fellowship. W.A. acknowledges an Individual Fellowship from the Marie Sklodowska‐Curie actions (MSCA) under the EU's Horizon 2020 Program (Grant No. 797153, SOPMEN). The facilities provided by the Center for Ultrafast Laser of Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by CESVIMA (UPM).; sygmaSB			Approved	Most recent IF: 6.875
	Call Number	EMAT @ emat @c:irua:177586			Serial	6758
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	Author	Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S.
	Title	Atom column detection			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	177-214
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	By combining statistical parameter estimation and model-order selection using a Bayesian framework, the maximum a posteriori (MAP) probability rule is proposed in this chapter as an objective and quantitative method to detect atom columns from high-resolution scanning transmission electron microscopy (HRSTEM) images. The validity and usefulness of this approach is demonstrated to both simulated and experimental annular dark-field (ADF) STEM images, but also to simultaneously acquired annular bright-field (ABF) and ADF STEM image data.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177531			Serial	6775
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	Author	Fatermans, J.; de Backer, A.; den Dekker, A.J.; Van Aert, S.
	Title	Image-quality evaluation and model selection with maximum a posteriori probability			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	215-242
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	The maximum a posteriori (MAP) probability rule for atom column detection can also be used as a tool to evaluate the relation between scanning transmission electron microscopy (STEM) image quality and atom detectability. In this chapter, a new image-quality measure is proposed that correlates well with atom detectability, namely the integrated contrast-to-noise ratio (ICNR). Furthermore, the working principle of the MAP probability rule is described in detail showing a close relation to the principles of model-selection methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177532			Serial	6782
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	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Atom counting			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	91-144
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high-resolution annular dark-field (ADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. We show that this method can be applied to nanocrystals of arbitrary shape, size, and atom type. The validity of the atom-counting results is confirmed by means of detailed image simulations and it is shown that the high sensitivity of our method enables us to count atoms with single atom sensitivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177529			Serial	6776
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	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Efficient fitting algorithm			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	73-90
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT)
	Abstract	An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic-resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighboring columns, enabling the analysis of a large field of view. To provide end-users with this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. In this chapter, this efficient algorithm is applied to three different nanostructures for which the analysis of a large field of view is required.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177528			Serial	6778
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	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	General conclusions and future perspectives			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	243-253
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	This chapter provides an overview of statistical and quantitative methodologies that have pushed (scanning) transmission electron microscopy ((S)TEM) toward accurate and precise measurements of unknown structure parameters for understanding the relation between the structure of a material and its properties. Hereby, statistical parameter estimation theory has extensively been used which enabled not only measuring atomic column positions, but also quantifying the number of atoms, and detecting atomic columns as accurately and precisely as possible from experimental images. As a general conclusion, it can be stated that advanced statistical techniques are ideal tools to perform quantitative electron microscopy at the atomic scale. In the future, statistical methods will continue to be developed and novel quantification procedures will open up new possibilities for studying material structures at the atomic scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177533			Serial	6781
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	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Introduction			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	1-28
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177525			Serial	6784
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Optimal experiment design for nanoparticle atom counting from ADF STEM images			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	145-175
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, the principles of detection theory are used to quantify the probability of error for atom counting from high-resolution scanning transmission electron microscopy (HRSTEM) images. Binary and multiple hypothesis testing have been investigated in order to determine the limits to the precision with which the number of atoms in a projected atomic column can be estimated. The probability of error has been calculated when using STEM images, scattering cross-sections or peak intensities as a criterion to count atoms. Based on this analysis, we conclude that scattering cross-sections perform almost equally well as images and perform better than peak intensities. Furthermore, the optimal STEM detector design can be derived for atom counting using the expression of the probability of error. We show that for very thin objects the low-angle annular dark-field (LAADF) regime is optimal and that for thicker objects the optimal inner detector angle increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177530			Serial	6785
Permanent link to this record



	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Statistical parameter estimation theory : principles and simulation studies			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	29-72
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, the principles of statistical parameter estimation theory for a quantitative analysis of atomic-resolution electron microscopy images are introduced. Within this framework, electron microscopy images are described by a parametric statistical model. Here, parametric models are introduced for different types of electron microscopy images: reconstructed exit waves, annular dark-field (ADF) scanning transmission electron microscopy (STEM) images, and simultaneously acquired ADF and annular bright-field (ABF) STEM images. Furthermore, the Cramér-Rao lower bound (CRLB) is introduced, i.e. a theoretical lower bound on the variance of any unbiased estimator. This CRLB is used to quantify the precision of the structure parameters of interest, such as the atomic column positions and the integrated atomic column intensities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177527			Serial	6788
Permanent link to this record



	Author	Samae, V.; Cordier, P.; Demouchy, S.; Bollinger, C.; Gasc, J.; Koizumi, S.; Mussi, A.; Schryvers, D.; Idrissi, H.
	Title	Stress-induced amorphization triggers deformation in the lithospheric mantle			Type	A1 Journal article
	Year	2021	Publication	Nature	Abbreviated Journal	Nature
	Volume	591	Issue	7848	Pages	82-86
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The mechanical properties of olivine-rich rocks are key to determining the mechanical coupling between Earth's lithosphere and asthenosphere. In crystalline materials, the motion of crystal defects is fundamental to plastic flow(1-4.) However, because the main constituent of olivine-rich rocks does not have enough slip systems, additional deformation mechanisms are needed to satisfy strain conditions. Experimental studies have suggested a non-Newtonian, grain-size-sensitive mechanism in olivine involving grain-boundary sliding(5,6). However, very few microstructural investigations have been conducted on grain-boundary sliding, and there is no consensus on whether a single or multiple physical mechanisms are at play. Most importantly, there are no theoretical frameworks for incorporating the mechanics of grain boundaries in polycrystalline plasticity models. Here we identify a mechanism for deformation at grain boundaries in olivine-rich rocks. We show that, in forsterite, amorphization takes place at grain boundaries under stress and that the onset of ductility of olivine-rich rocks is due to the activation of grain-boundary mobility in these amorphous layers. This mechanism could trigger plastic processes in the deep Earth, where high-stress conditions are encountered (for example, at the brittle-plastic transition). Our proposed mechanism is especially relevant at the lithosphere-asthenosphere boundary, where olivine reaches the glass transition temperature, triggering a decrease in its viscosity and thus promoting grain-boundary sliding.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626921700014	Publication Date	2021-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0028-0836	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	40.137	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 40.137
	Call Number	UA @ admin @ c:irua:176656			Serial	6738
Permanent link to this record



	Author	Hasnat, A.
	Title	Performance optimization of the nano-sized pick-up loop of a dc-SQUID			Type	A1 Journal article
	Year	2021	Publication	Physica C-Superconductivity And Its Applications	Abbreviated Journal	Physica C
	Volume	583	Issue		Pages	1353852
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A flux transformer, consisting of a superconducting primary loop (pick-up loop) in series with a superconducting secondary loop on which measurement is done, is considered to optimize the approach and sensitivity of the Superconducting QUantum Interference Device (SQUID). Performance of such a pick-up loop placed above a magnetic particle is investigated using the numerical Ginzburg-Landau (GL) simulations. By solving 3D GL equations, static properties of the device such as the distribution of Cooper-pair density and the screening current in the secondary coil have been investigated as a function of the dimensions of the primary loop. Dynamic properties, such as current-voltage characteristics and flux-dependent critical current of the device have also been addressed, all leading to conclusion that smaller size pick-up loop is the first requirement for its optimal sensitivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000636420000010	Publication Date	2021-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.404	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.404
	Call Number	UA @ admin @ c:irua:177725			Serial	7008
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	Author	Dingenen, F.; Verbruggen, S.W.
	Title	Tapping hydrogen fuel from the ocean : a review on photocatalytic, photoelectrochemical and electrolytic splitting of seawater			Type	A1 Journal article
	Year	2021	Publication	Renewable & Sustainable Energy Reviews	Abbreviated Journal	Renew Sust Energ Rev
	Volume	142	Issue		Pages	110866
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Direct splitting of earth-abundant seawater provides an eco-friendly route for the production of clean H2, but is hampered by selectivity and stability issues. Direct seawater electrolysis is the most established technology, attaining high current densities in the order of 1–2 A cm−2. Alternatively, light-driven processes such as photocatalytic and photoelectrochemical seawater splitting are particularly promising as well, as they rely on renewable solar power. Solar-to-Hydrogen efficiencies have increased over the past decade from negligible values to about 2%. Especially the absence of large local pH changes (in the order of several tenths of a pH unit compared to up to 9 pH units for electrolysis) is a strong asset for pure photocatalysis. This may lead to less adverse side-reactions such as Cl2 and ClO− formation, (acid or base induced) corrosion and scaling. Besides, additional requirements for electrolytic cells, e.g. membranes and electricity input, are not needed in pure photocatalysis systems. In this review, the state-of-the-art technologies in light-driven seawater splitting are compared to electrochemical approaches with a focus on sustainability and stability. Promising advances are identified at the level of the catalyst as well as the process, and insight is provided in solutions crossing different fields.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000632316600003	Publication Date	2021-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1364-0321; 1879-0690	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.05	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 8.05
	Call Number	UA @ admin @ c:irua:175701			Serial	8642
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