“Compositional changes of Pd-Au bimetallic nanoclusters upon hydrogenation”. di Vece M, Bals S, Lievens P, Van Tendeloo G, Physical review : B : solid state 80, 125420 (2009). http://doi.org/10.1103/PhysRevB.80.125420
Abstract: Changes in the size distribution and composition of bimetallic Pd-Au nanoclusters have been observed after hydrogen exposure. This effect is caused by hydrogen-induced Ostwald ripening whereby the hydrogen reduces the binding energy of the cluster atoms leading to their detachment from the cluster. The composition changes due to a difference in mobility of the detached palladium and gold atoms on the surface. Fast palladium atoms contribute to the formation of larger nanoclusters, while the slower gold atoms are confined to the smaller nanoclusters. These transformations in the Pd-Au nanocluster size and composition set a limit for chemical reactions in which such nanoclusters are involved together with hydrogen.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 28
DOI: 10.1103/PhysRevB.80.125420
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“Compositional characterization of nickel silicides by HAADF-STEM imaging”. Verleysen E, Bender H, Richard O, Schryvers D, Vandervorst W, Journal of materials science 46, 2001 (2011). http://doi.org/10.1007/s10853-010-5191-z
Abstract: A methodology for the quantitative compositional characterization of nickel silicides by high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) imaging is presented. HAADF-STEM images of a set of nickel silicide reference samples Ni3Si, Ni31Si12, Ni2Si, NiSi and NiSi2 are taken at identical experimental conditions. The correlation between sample thickness and HAADF-STEM intensity is discussed. In order to quantify the relationship between the experimental Z-contrast intensities and the composition of the analysed layers, the ratio of the HAADF-STEM intensity to the sample thickness or to the intensity of the silicon substrate is determined for each nickel silicide reference sample. Diffraction contrast is still detected on the HAADF-STEM images, even though the detector is set at the largest possible detection angle. The influence on the quantification results of intensity fluctuations caused by diffraction contrast and channelling is examined. The methodology is applied to FUSI gate devices and to horizontal TFET devices with different nickel silicides formed on source, gate and drain. It is shown that, if the elements which are present are known, this methodology allows a fast quantitative 2-dimensional compositional analysis.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.599
Times cited: 1
DOI: 10.1007/s10853-010-5191-z
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“Compositionally induced phase transition in the Ca2MnGa1-xAlxO5 solid solutions: ordering of tetrahedral chains in brownmillerite structure”. Abakumov AM, Kalyuzhnaya AS, Rozova MG, Antipov EV, Hadermann J, Van Tendeloo G, Solid state sciences 7, 801 (2005). http://doi.org/10.1016/j.solidstatesciences.2005.01.020
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.811
Times cited: 38
DOI: 10.1016/j.solidstatesciences.2005.01.020
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“Comprehensive description of a Grimm-type glow discharge source used for optical emission spectrometry: a mathematical simulation”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 53, 437 (1998). http://doi.org/10.1016/S0584-8547(97)00148-1
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 46
DOI: 10.1016/S0584-8547(97)00148-1
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“A comprehensive modelling approach for the neutral atmospheric boundary layer : consistent inflow conditions, wall function and turbulence model”. Parente A, Gorlé, C, van Beeck J, Benocci C, Boundary-layer meteorology 140, 411 (2011). http://doi.org/10.1007/s10546-011-9621-5
Abstract: We report on a novel approach for the Reynolds-averaged Navier-Stokes (RANS) modelling of the neutral atmospheric boundary layer (ABL), using the standard k− turbulence model. A new inlet condition for turbulent kinetic energy is analytically derived from the solution of the k− model transport equations, resulting in a consistent set of fully developed inlet conditions for the neutral ABL. A modification of the standard k− model is also employed to ensure consistency between the inlet conditions and the turbulence model. In particular, the turbulence model constant C μ is generalized as a location-dependent parameter, and a source term is introduced in the transport equation for the turbulent dissipation rate. The application of the proposed methodology to cases involving obstacles in the flow is made possible through the implementation of an algorithm, which automatically switches the turbulence model formulation when going from the region where the ABL is undisturbed to the region directly affected by the building. Finally, the model is completed with a slightly modified version of the Richards and Hoxey rough-wall boundary condition. The methodology is implemented and tested in the commercial code Ansys Fluent 12.1. Results are presented for a neutral boundary layer over flat terrain and for the flow around a single building immersed in an ABL.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.573
Times cited: 54
DOI: 10.1007/s10546-011-9621-5
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“Comprehensive three-dimensional modeling network for a dc glow discharge plasma”. Bogaerts A, Gijbels R, Plasma physics reports 24, 573 (1998)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.984
Times cited: 8
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“Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 5 (2009). http://doi.org/10.1107/S0108767308031437
Abstract: We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 51
DOI: 10.1107/S0108767308031437
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“Computational comparisons between the conventional multislice method and the third-order multislice method for calculating high-energy electron diffraction and imaging”. Chen JH, van Dyck D, op de Beeck M, van Landuyt J, Ultramicroscopy 69, 219 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 11
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“Computational fluid dynamics can detect changes in airway resistance in asthmatics after acute bronchodilation”. de Backer JW, Vos WG, Devolder A, Verhulst SL, Germonpré, P, Wuyts FL, Parizel PM, de Backer W, Journal of biomechanics 41, 106 (2008). http://doi.org/10.1016/j.jbiomech.2007.07.009
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 2.664
Times cited: 53
DOI: 10.1016/j.jbiomech.2007.07.009
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Aghaei M (2014) Computational study of inductively coupled plasma mass spectroscopy (ICP-MS). Antwerpen
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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Setareh M (2014) Computational study of CH4 and CF4 conversion in presence of N2 and O2 in plasma discharges applied. Antwerpen
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Computed electronic and optical properties of SnO2 under compressive stress”. Miglio A, Saniz R, Waroquiers D, Stankovski M, Giantomassi M, Hautier G, Rignanese G-M, Gonze X, Optical materials 38, 161 (2014). http://doi.org/10.1016/j.optmat.2014.10.017
Abstract: We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (OFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.238
Times cited: 6
DOI: 10.1016/j.optmat.2014.10.017
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“Computer modeling of plasmas and plasma-surface interactions”. Bogaerts A, Bultinck E, Eckert M, Georgieva V, Mao M, Neyts E, Schwaederlé, L, Plasma processes and polymers 6, 295 (2009). http://doi.org/10.1002/ppap.200800207
Abstract: In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 18
DOI: 10.1002/ppap.200800207
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“Computer modelling of magnetron discharges”. Bogaerts A, Bultinck E, Kolev I, Schwaederlé, L, van Aeken K, Buyle G, Depla D, Journal of physics: D: applied physics 42, 194018 (2009). http://doi.org/10.1088/0022-3727/42/19/194018
Abstract: In this paper, some modelling approaches to describe direct current (dc) magnetron discharges developed in our research groups will be presented, including an analytical model, Monte Carlo simulations for the electrons and for the sputtered atoms, a hybrid Monte Carlo-fluid model and particle-in-cell-Monte Carlo collision simulations. The strengths and limitations of the various modelling approaches will be explained, and some characteristic simulation results will be illustrated. Furthermore, some other simulation methods related to the magnetron device will be briefly explained, more specifically for calculating the magnetic field distribution inside the discharge, and for describing the (reactive) sputtering.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 32
DOI: 10.1088/0022-3727/42/19/194018
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“Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials”. Bogaerts A, Eckert M, Mao M, Neyts E, Journal of physics: D: applied physics 44, 174030 (2011). http://doi.org/10.1088/0022-3727/44/17/174030
Abstract: In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 25
DOI: 10.1088/0022-3727/44/17/174030
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“Computer simulation of an analytical direct current glow discharge in argon: influence of the cell dimensions on the plasma quantities”. Bogaerts A, Gijbels R, Journal of analytical atomic spectrometry 12, 751 (1997)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 21
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“Computer simulations for processing plasmas”. Bogaerts A, de Bleecker K, Georgieva V, Kolev I, Madani M, Neyts E, Plasma processes and polymers 3, 110 (2006). http://doi.org/10.1002/ppap.200500065
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 8
DOI: 10.1002/ppap.200500065
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“Computer simulations of a dielectric barrier discharge used for analytical spectrometry”. Martens T, Bogaerts A, Brok W, van Dijk J, Analytical and bioanalytical chemistry 388, 1583 (2007). http://doi.org/10.1007/s00216-007-1269-0
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.431
Times cited: 28
DOI: 10.1007/s00216-007-1269-0
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“Computer simulations of argon-hydrogen Grimm-type glow discharges”. Bogaerts A, Journal of analytical atomic spectrometry 23, 1476 (2008). http://doi.org/10.1039/b810599e
Abstract: Computer simulations have been performed to describe the effect of small admixtures of hydrogen to an argon glow discharge in the Grimm-type configuration. The two-dimensional density profiles of the various plasma species (i.e., electrons, Ar+, ArH+, H+, H2+ and H3+ ions, H atoms and H2 molecules, Ar metastable atoms and sputtered Cu atoms) are presented for 1% H2 added to the argon glow discharge, and the effect of different H2 additions (varying between 0.1 and 10%) on the species densities, the hydrogen dissociation degree, and the sputtering process, are investigated. Finally, the relative contributions of various production and loss processes for the different plasma species are calculated.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 23
DOI: 10.1039/b810599e
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“Computer simulations of crater profiles in glow discharge optical emission spectrometry: comparison with experiments and investigation of the underlying mechanisms”. Bogaerts A, Verscharen W, Steers E, Spectrochimica acta: part B : atomic spectroscopy 59, 1403 (2004). http://doi.org/10.1016/j.sab.2004.06.005
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 14
DOI: 10.1016/j.sab.2004.06.005
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“Computer simulations of laser ablation sample introduction for plasma-source elemental microanalysis”. Bleiner D, Bogaerts A, Journal of analytical atomic spectrometry 21, 1161 (2006). http://doi.org/10.1039/b607627k
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 22
DOI: 10.1039/b607627k
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“Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine”. Neyts EC, Yusupov M, Verlackt CC, Bogaerts A, Journal of physics: D: applied physics 47, 293001 (2014). http://doi.org/10.1088/0022-3727/47/29/293001
Abstract: Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 28
DOI: 10.1088/0022-3727/47/29/293001
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“Computer simulations of sample chambers for laser ablation-inductively coupled plasma spectrometry”. Bleiner D, Bogaerts A, Spectrochimica acta: part B : atomic spectroscopy 62, 155 (2007). http://doi.org/10.1016/j.sab.2007.02.010
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
DOI: 10.1016/j.sab.2007.02.010
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“Condition for the occurrence of phase slip centers in superconducting nanowires under applied current or voltage”. Michotte S, Mátéfi-Tempfli S, Piraux L, Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 69, 094512 (2004). http://doi.org/10.1103/PhysRevB.69.094512
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 61
DOI: 10.1103/PhysRevB.69.094512
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“Conditions defining the mechanisms of the formation of light gas ions in multicomponent laser-produced plasmas”. Khaydarov RT, Beisinbaeva HB, Sabitov MM, Kalal M, Berdiyorov GR, Nuclear fusion 50, 105007 (2010). http://doi.org/10.1088/0029-5515/50/10/105007
Abstract: Using the mass-spectrometric method we study the charge, energy and spatial characteristics of ions in multicomponent plasma, generated under the action of Nd : YAG laser radiation on the surface of solid targets. We focus on the effect of the entry form of light gas atoms on the parameters of ions in such laser-produced plasmas. We found that the presence of light gas atoms considerably affects the parameters (e.g. the intensity and the charge multiplicity) of the heavier ions.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.307
Times cited: 1
DOI: 10.1088/0029-5515/50/10/105007
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“Conditions for nonmonotonic vortex interaction in two-band superconductors”. Chaves A, Komendová, L, Milošević, MV, Andrade JS, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 83, 214523 (2011). http://doi.org/10.1103/PhysRevB.83.214523
Abstract: We describe a semianalytic approach to the two-band Ginzburg-Landau theory, which predicts the behavior of vortices in two-band superconductors. We show that the character of the short-range vortex-vortex interaction is determined by the sign of the normal domain-superconductor interface energy, in analogy with the conventional differentiation between type I and type II superconductors. However, we also show that the long-range interaction is determined by a modified Ginzburg-Landau parameter κ*, different from the standard κ of a bulk superconductor. This opens the possibility for nonmonotonic vortex-vortex interaction, which is temperature dependent, and can be further tuned by alterations of the material on the microscopic scale.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 46
DOI: 10.1103/PhysRevB.83.214523
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“Conductance maps of quantum rings due to a local potential perturbation”. Petrovic MD, Peeters FM, Chaves A, Farias GA, Journal of physics : condensed matter 25, 495301 (2013). http://doi.org/10.1088/0953-8984/25/49/495301
Abstract: We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the phi(0) periodic Aharonov-Bohm oscillation pattern into a phi(0)/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 12
DOI: 10.1088/0953-8984/25/49/495301
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“Conductance of a copper-nanotube bundle interface: impact of interface geometry and wave-function interference”. Compemolle S, Pourtois G, Sorée B, Magnus W, Chibotaru LF, Ceulemans A, Physical review : B : condensed matter and materials physics 77, 193406 (2008). http://doi.org/10.1103/PhysRevB.77.193406
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.836
Times cited: 8
DOI: 10.1103/PhysRevB.77.193406
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“Conductance quantization in a periodically modulated quantum channel: backscattering and mode mixing”. Deo PS, Gupta BC, Jayannavar AM, Peeters FM, Physical review : B : condensed matter and materials physics 58, 10784 (1998). http://doi.org/10.1103/PhysRevB.58.10784
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.58.10784
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“Conductivity and electron density of undoped model compounds of poly(phenylene vinylene)”. Yang Z, Geise HJ, Mehbod M, Debrue G, Visser JW, Sonneveld EJ, Van 't dack L, Gijbels R, Synthetic metals 39, 137 (1990). http://doi.org/10.1016/0379-6779(90)90179-O
Abstract: Fourteen derivatives of trans,trans-1,4-bis[2-phenylethenyl]benzene were synthesized by Wittig reactions as model compounds of poly(paraphenylene vinylene). Structure, configurational homogeneity and absence of ionic impurities were controlled by mass spectrometry, infrared and neutron activation analysis, respectively. Crystallographic unit cell parameters were obtained from X-ray powder patterns and measurements of electrical conductivities were performed on undoped samples. The data of four more compounds containing one or more thiophene rings instead of phenyl rings were added from the 3iterature. If NO2 and Cl groups are excluded from the electron count a good linear correlation is found between the logarithm of the conductivity and the non-σ electron density (View the MathML source). The position of the substituents, on the central or on the terminal ring, also plays a role in as much as it affects the molecular volume of the compound but not the non-σ electron density. The correlation between the logarithm of the conductivity and the absorption coefficient of the longest wavelength of UV absorption identifies the π electrons in the chromophore as the principal charge carriers.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.252
Times cited: 25
DOI: 10.1016/0379-6779(90)90179-O
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