“Stability and structures of the \epsilon-phases of iron nitrides and iron carbides from first principles”. Fang CM, van Huis MA, Zandbergen HW, Scripta materialia 64, 296 (2011). http://doi.org/10.1016/j.scriptamat.2010.08.048
Abstract: First-principles calculations were performed for the ε-phases and other iron carbides/nitrides with hexagonal close-packed Fe sublattices. Although these nitrides/carbides have similar crystal structures, they exhibit different chemical and physical properties. Relative to α-Fe, graphite and N2, all the ε-type nitrides are stable, while all the carbides are metastable. The lattice parameters of the ε-iron nitrides vary differently from those of the ε-carbides, as a function of the concentration of X (Xdouble bond; length as m-dashN, C). The structural relationships of ε-Fe2X with η-Fe2X and ζ-Fe2X are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.747
Times cited: 29
DOI: 10.1016/j.scriptamat.2010.08.048
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“Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study”. Gonzalez-Garcia A, Lopez-Perez W, Gonzalez-Hernandez R, Rivera-Julio J, Espejo C, Milošević, MV, Peeters FM, Journal Of Physics-Condensed Matter 32, 145502 (2020). http://doi.org/10.1088/1361-648X/AB6043
Abstract: First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 2
DOI: 10.1088/1361-648X/AB6043
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“Stable Janus TaSe₂, single-layers via surface functionalization”. Kahraman Z, Baskurt M, Yagmurcukardes M, Chaves A, Sahin H, Applied Surface Science 538, 148064 (2021). http://doi.org/10.1016/J.APSUSC.2020.148064
Abstract: First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.387
DOI: 10.1016/J.APSUSC.2020.148064
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“Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure : a first-principles study”. Bafekry A, Faraji M, Fadlallah MM, Jappor HR, Hieu NN, Ghergherehchi M, Feghhi SAH, Gogova D, Journal Of Physics D-Applied Physics 54, 395103 (2021). http://doi.org/10.1088/1361-6463/AC118C
Abstract: First-principles calculation is a very powerful tool for discovery and design of novel two-dimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year, herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X = S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05, 1.20 and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X = S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.588
DOI: 10.1088/1361-6463/AC118C
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“Determination of ultimate leakage through rutile TiO2 and tetragonal ZrO2 from ab initio complex band calculations”. Clima S, Kaczer B, Govoreanu B, Popovici M, Swerts J, Verhulst AS, Jurczak M, De Gendt S, Pourtois G, IEEE electron device letters 34, 402 (2013). http://doi.org/10.1109/LED.2013.2238885
Abstract: First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.048
Times cited: 3
DOI: 10.1109/LED.2013.2238885
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“Monolayers of MoS2 as an oxidation protective nanocoating material”. Sen HS, Sahin H, Peeters FM, Durgun E, Journal of applied physics 116, 083508 (2014). http://doi.org/10.1063/1.4893790
Abstract: First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS2 monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the oxygen molecule only weakly interacts with the surface. The penetration of oxygen atoms and molecules through a defect-free MoS2 monolayer is prevented by a very high diffusion barrier indicating that MoS2 can serve as a protective layer for oxidation. The analysis is extended to WS2 and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS2 and WS2 monolayers can improve the oxidation and corrosion-resistance of the covered surface and can be considered as an efficient nanocoating material. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 52
DOI: 10.1063/1.4893790
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“Firsto order phase transformation in the Ni-Al system”. Tanner LE, Shapiro SM, Krumhansl JA, Schryvers D, Noda Y, Yamada Y, Barsch GR, Gooding R, Moss SC, Metallurgy and Ceramics (1992)
Abstract: First-order displacive phase transformations in alloys and compounds are of high technological importance. We have studied this class of phase transformation in the high-temperature-stable Ni-Al f32(B2) phase as a function of composition, temperature, and stress using transmission electron microscopy and neutron scattering. The results show in detail the direct relationship between the unusually low energies of the transformation-related phonon modes and the development of pre-transformation microstructures (strain-embryos, etc.) via anharmonic coupling processes that ultimately lead to the nucleation and growth of the low-temperature martensitic phases. With these results, it is now possible to develop effective models for nonclassical heterogeneous nucleation of martensite transformations in bulk materials. This tills a critical gap and sets the stage for us to proceed in developing a more global understanding of condensed matter transformations including the coupling of displacive with replacive mechanisms.
Keywords: A3 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
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“Demonstration of a 2 × 2 programmable phase plate for electrons”. Verbeeck J, Béché, A, Müller-Caspary K, Guzzinati G, Luong MA, Den Hertog M, Ultramicroscopy 190, 58 (2018). http://doi.org/10.1016/j.ultramic.2018.03.017
Abstract: First results on the experimental realisation of a 2 × 2 programmable phase plate for electrons are presented. The design consists of an array of electrostatic elements that influence the phase of electron waves passing through 4 separately controllable aperture holes. This functionality is demonstrated in a conventional transmission electron microscope operating at 300 kV and results are in very close agreement with theoretical predictions. The dynamic creation of a set of electron probes with different phase symmetry is demonstrated, thereby bringing adaptive optics in TEM one step closer to reality. The limitations of the current design and how to overcome these in the future are discussed. Simulations show how further evolved versions of the current proof of concept might open new and exciting application prospects for beam shaping and aberration correction.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 73
DOI: 10.1016/j.ultramic.2018.03.017
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“Molecular dynamics simulation of dust clusters in plasmas”. Chen Z, Yu MY, Luo H, Physica scripta 71, 638 (2005). http://doi.org/10.1088/0031-8949/71/6/010
Abstract: Finite and infinite three-dimensional dust systems and their configurational and transport properties are investigated by Molecular Dynamics simulation. The model dust-dust interaction potential includes an attraction part. Spherical dust clusters or balls are found and their structural and transport properties studied. Qualitatively, the cluster structure agrees well with recent experimental results.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.28
Times cited: 13
DOI: 10.1088/0031-8949/71/6/010
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“Contrasting responses of fine root biomass and traits to large-scale nitrogen and phosphorus addition in tropical forests in the Guiana shield”. Lugli LF, Fuchslueger L, Vallicrosa H, Van Langenhove L, Ranits C, Garberi PRF, Verryckt L, Grau O, Brechet L, Peguero G, Llusia J, Ogaya R, Marquez L, Portillo-Estrada M, Ramirez-Rojas I, Courtois E, Stahl C, Sardans J, Penuelas J, Verbruggen E, Janssens I, Oikos: a journal of ecology 2024, e10412 (2024). http://doi.org/10.1111/OIK.10412
Abstract: Fine roots mediate plant nutrient acquisition and growth. Depending on soil nutrient availability, plants can regulate fine root biomass and morphological traits to optimise nutrient acquisition. Little is known, however, about the importance of these parameters influencing forest functioning. In this study, we measured root responses to nutrient additions to gain a mechanistic understanding of plant adaptations to nutrient limitation in two tropical forests in French Guiana, differing twofold in their soil nutrient statuses. We analysed the responses of root biomass, mean root diameter (RD), specific root length (SRL), specific root area (SRA), root tissue density (RTD) and carbon (C), nitrogen (N) and phosphorus (P) concentrations in roots down to 15 cm soil depth after three years of N and P additions. At the lower-fertility site Paracou, no changes in root biomass or morphological traits were detected with either N or P addition, although P concentrations in roots increased with P addition. In the higher fertility site, Nouragues, root biomass and P concentrations in roots increased with P addition, with no changes in morphological traits. In contrast, N addition shifted root traits from acquisitive to more conservative by increasing RTD. A significant interaction between N and P in Nouragues pointed to stronger responses to P addition in the absence of N. Our results suggest that the magnitude and direction of root biomass and trait expression were regulated by soil fertility, corroborated by the response to N or P additions. At low fertility sites, we found lower plasticity in root trait expression compared to more fertile conditions, where N and P additions caused stronger and antagonistic responses. Identifying the exact role of mechanisms affecting root nutrient uptake in Amazon forests growing in different soils will be crucial to foresee if and how rapid global changes can affect their carbon allocation.
Keywords: A1 Journal article; Engineering sciences. Technology; Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 3.4
DOI: 10.1111/OIK.10412
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“Optical properties of GaS-Ca(OH)2 bilayer heterostructure”. Torun E, Sahin H, Peeters FM, Physical review B 93, 075111 (2016). http://doi.org/10.1103/PhysRevB.93.075111
Abstract: Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.93.075111
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“Machine learning approach to constructing tight binding models for solids with application to BiTeCl”. Nakhaee M, Ketabi SA, Peeters FM, Journal Of Applied Physics 128, 215107 (2020). http://doi.org/10.1063/5.0023980
Abstract: Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
Times cited: 10
DOI: 10.1063/5.0023980
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“Predicting saturated hydraulic conductivity in a sandy grassland using proximally sensed apparent electrical conductivity”. Rezaei M, Saey T, Seuntjens P, Joris I, Boenne W, Van Meirvenne M, Cornelis W, Journal of applied geophysics 126, 35 (2016). http://doi.org/10.1016/J.JAPPGEO.2016.01.010
Abstract: Finding a correspondence between soil hydraulic properties, such as saturated hydraulic conductivity (Ks) and apparent electrical conductivity (ECa) as an easily measurable parameter, may be a way forward to estimate the spatial distribution of hydraulic properties at the field scale. In this study, the spatial distributions of Ks, of soil ECa measured by a DUALEM-21S sensor and of soil physical properties were investigated in a sandy grassland. To predict field scale Ks, the statistical relationship between co-located soil Ks, and EMI-ECa was evaluated. Results demonstrated the large spatial variability of all studied properties with Ks being the most variable one (CV = 86.21%) followed by ECa (CV >= 53.77%). A significant negative correlation was found between In-transformed Ks and ECa (r = 0.83; P <= 0.01) at two depths of exploration (0-50 and 0-100 cm). This site specific relation between In Ks and ECa was used to predict saturated hydraulic conductivity over 0-50 cm depth for the whole field. The empirical relation was validated using an independent dataset of measured Ks. The statistical results demonstrate the robustness of this empirical relation with mean estimation error MEE = 0.46 (cm h(-1)), root-mean-square estimation errors RMSEE = 0.74 (cm h(-1)), coefficient of determination r(2) = 0.67 and coefficient of model efficiency Ce = 0.64. The relationship was then used to produce a detailed map of Ks for the whole field. The result will allow model predictions of spatially distributed water content in view of irrigation management. (C) 2016 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.JAPPGEO.2016.01.010
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“Self-assembled ligand-capped plasmonic Au nanoparticle films in the Kretschmann configuration for sensing of volatile organic compounds”. Borah R, Smets J, Ninakanti R, Tietze ML, Ameloot R, Chigrin DN, Bals S, Lenaerts S, Verbruggen SW, ACS applied nano materials 5, acsanm.2c02524 (2022). http://doi.org/10.1021/ACSANM.2C02524
Abstract: Films of close-packed Au nanoparticles are coupled electrodynamically through their collective plasmon resonances. This collective optical response results in enhanced light–matter interactions, which can be exploited in various applications. Here, we demonstrate their application in sensing volatile organic compounds, using methanol as a test case. Ordered films over several cm2 were obtained by interfacial self-assembly of colloidal Au nanoparticles (∼10 nm diameter) through controlled evaporation of the solvent. Even though isolated nanoparticles of this size are inherently nonscattering, when arranged in a close-packed film the plasmonic coupling results in a strong reflectance and absorbance. The in situ tracking of vapor phase methanol concentration through UV–vis transmission measurements of the nanoparticle film is first demonstrated. Next, in situ ellipsometry of the self-assembled films in the Kretschmann (also known as ATR) configuration is shown to yield enhanced sensitivity, especially with phase difference measurements, Δ. Our study shows the excellent agreement between theoretical models of the spectral response of self-assembled films with experimental in situ sensing experiments. At the same time, the theoretical framework provides the basis for the interpretation of the various observed experimental trends. Combining periodic nanoparticle films with ellipsometry in the Kretschmann configuration is a promising strategy toward highly sensitive and selective plasmonic thin-film devices based on colloidal fabrication methods for volatile organic compound (VOC) sensing applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 5.9
Times cited: 11
DOI: 10.1021/ACSANM.2C02524
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“Efficient long-range conduction in cable bacteria through nickel protein wires”. Boschker HTS, Cook PLM, Polerecky L, Eachambadi RT, Lozano H, Hidalgo-Martinez S, Khalenkow D, Spampinato V, Claes N, Kundu P, Wang D, Bals S, Sand KK, Cavezza F, Hauffman T, Bjerg JT, Skirtach AG, Kochan K, McKee M, Wood B, Bedolla D, Gianoncelli A, Geerlings NMJ, Van Gerven N, Remaut H, Geelhoed JS, Millan-Solsona R, Fumagalli L, Nielsen LP, Franquet A, Manca JV, Gomila G, Meysman FJR, Nature Communications 12, 3996 (2021). http://doi.org/10.1038/s41467-021-24312-4
Abstract: Filamentous cable bacteria display long-range electron transport, generating electrical currents over centimeter distances through a highly ordered network of fibers embedded in their cell envelope. The conductivity of these periplasmic wires is exceptionally high for a biological material, but their chemical structure and underlying electron transport mechanism remain unresolved. Here, we combine high-resolution microscopy, spectroscopy, and chemical imaging on individual cable bacterium filaments to demonstrate that the periplasmic wires consist of a conductive protein core surrounded by an insulating protein shell layer. The core proteins contain a sulfur-ligated nickel cofactor, and conductivity decreases when nickel is oxidized or selectively removed. The involvement of nickel as the active metal in biological conduction is remarkable, and suggests a hitherto unknown form of electron transport that enables efficient conduction in centimeter-long protein structures.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 12.124
Times cited: 23
DOI: 10.1038/s41467-021-24312-4
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“The relevance of in-situ and laboratory characterization of sandy soil hydraulic properties for soil water simulations”. Rezaei M, Seuntjens P, Shahidi R, Joris I, Boenne W, Al-Barri B, Cornelis W, Journal of hydrology 534, 251 (2016). http://doi.org/10.1016/J.JHYDROL.2015.12.062
Abstract: Field water flow processes can be precisely delineated with proper sets of soil hydraulic properties derived from in situ and/or laboratory experiments. In this study we analyzed and compared soil hydraulic properties obtained by traditional laboratory experiments and inverse optimization tension infiltrometer data along the vertical direction within two typical Podzol profiles with sand texture in a potato field. The main goal was to identify proper sets of hydraulic parameters and to evaluate their relevance on hydrological model performance for irrigation management purposes. Tension disc infiltration experiments were carried out at four and five different depths for both profiles at consecutive negative pressure heads of 12, 6, 3 and 0.1 cm. At the same locations and depths undisturbed samples were taken to determine Mualem-van Genuchten (MVG) hydraulic parameters (theta(r), residual water content, theta(s), saturated water content, alpha and n, shape parameters and K-ls, saturated hydraulic conductivity) in the laboratory. Results demonstrated horizontal differences and vertical variability of hydraulic properties. The tension disc infiltration data fitted well in inverse modeling using Hydrus 2D/3D in combination with final water content at the end of the experiment, theta(f). Four MVG parameters (theta(s), alpha, n and field saturated hydraulic conductivity K-fs) were estimated (theta(r) set to zero), with estimated K-ls and alpha values being relatively similar to values from Wooding's solution which used as initial value and estimated theta(s) corresponded to (effective) field saturated water content, theta(f). The laboratory measurement of K-ls yielded 2-30 times higher values than the field method K-fs from top to subsoil layers, while there was a significant correlation between both K-s values (r = 0.75). We found significant differences of MVG parameters theta(s), n and alpha values between laboratory and field measurements, but again a significant correlation was observed between laboratory and field MVG parameters namely K-s, n, theta(s) (r >= 0.59). Assessment of the parameter relevance in 1-D model simulations, illustrated that the model over predicted and under predicted top soil-water content using laboratory and field experiments data sets respectively. The field MVG parameter data set resulted in better agreement to observed soil-water content as compared to the laboratory data set at nodes 10 and 20 cm. However, better simulation results were achieved using the laboratory data set at 30-60 cm depths. Results of our study do not confirm whether laboratory or field experiments data sets are most appropriate to predict soil water fluctuations in a complete soil profile, while field experiments are preferred in many studies. (C) 2016 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.JHYDROL.2015.12.062
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“Enhanced optoelectronic performances of vertically aligned hexagonal boron nitride nanowalls-nanocrystalline diamond heterostructures”. Sankaran KJ, Hoang DQ, Kunuku S, Korneychuk S, Turner S, Pobedinskas P, Drijkoningen S, Van Bael MK, D' Haen J, Verbeeck J, Leou K-C, Lin I-N, Haenen K, Scientific reports 6, 29444 (2016). http://doi.org/10.1038/srep29444
Abstract: Field electron emission (FEE) properties of vertically aligned hexagonal boron nitride nanowalls (hBNNWs) grown on Si have been markedly enhanced through the use of nitrogen doped nanocrystalline diamond (nNCD) films as an interlayer. The FEE properties of hBNNWs-nNCD heterostructures show a low turn-on field of 15.2 V/mum, a high FEE current density of 1.48 mA/cm(2) and life-time up to a period of 248 min. These values are far superior to those for hBNNWs grown on Si substrates without the nNCD interlayer, which have a turn-on field of 46.6 V/mum with 0.21 mA/cm(2) FEE current density and life-time of 27 min. Cross-sectional TEM investigation reveals that the utilization of the diamond interlayer circumvented the formation of amorphous boron nitride prior to the growth of hexagonal boron nitride. Moreover, incorporation of carbon in hBNNWs improves the conductivity of hBNNWs. Such a unique combination of materials results in efficient electron transport crossing nNCD-to-hBNNWs interface and inside the hBNNWs that results in enhanced field emission of electrons. The prospective application of these materials is manifested by plasma illumination measurements with lower threshold voltage (370 V) and longer life-time, authorizing the role of hBNNWs-nNCD heterostructures in the enhancement of electron emission.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.259
Times cited: 15
DOI: 10.1038/srep29444
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“Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields”. Szafran B, Bednarek S, Adamowski J, Tavernier MB, Anisimovas E, Peeters FM, European physical journal : D : atomic, molecular and optical physics 28, 373 (2004). http://doi.org/10.1140/epjd/e2003-00320-5
Abstract: Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagoiialization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact, results allows as to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution call be identified with the classical charge distribution.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.288
Times cited: 14
DOI: 10.1140/epjd/e2003-00320-5
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“Oxidation potential in the Earth's lower mantle as recorded by ferropericlase inclusions in diamond”. Kaminsky FV, Ryabchikov ID, McCammon CA, Longo M, Abakumov AM, Turner S, Heidari H, Earth and planetary science letters 417, 49 (2015). http://doi.org/10.1016/j.epsl.2015.02.029
Abstract: Ferropericlase (fPer) inclusions from kimberlitic lower-mantle diamonds recovered in the Juina area, Mato Grosso State, Brazil were analyzed with transmission electron microscopy, electron energy-loss spectroscopy and the flank method. The presence of exsolved non-stoichiometric Fe3+-enriched clusters, varying in size from 1-2 nm to 10-15 nm and comprising similar to 3.64 vol.% of fPer was established. The oxidation conditions necessary for fPer formation within the uppermost lower mantle (P = 25 GPa, T = 1960 K) vary over a wide range: Delta log f(o2) (IW) from 1.58 to 7.76 (Delta = 6.2), reaching the fayalite-magnetite-quartz (FMQ) oxygen buffer position. This agrees with the identification of carbonates and free silica among inclusions within lower-mantle Juina diamonds. On the other hand, at the base of the lower mantle Delta log f(o2) values may lie at and below the iron-wustite (IW) oxygen buffer. Hence, the variations of Delta log f(o2) values within the entire sequence of the lower mantle may reach ten logarithmic units, varying from the IW buffer to the FMQ buffer values. The similarity between lower- and upper-mantle redox conditions supports whole mantle convection, as already suggested on the basis of nitrogen and carbon isotopic compositions in lower- and upper-mantle diamonds. The mechanisms responsible for redox differentiation in the lower mantle may include subduction of oxidized crustal material, mechanical separation of metallic phase(s) and silicate-oxide mineral assemblages enriched in ferric iron, as well as transfer of fused silicate-oxide material presumably also enriched in ferric iron through the mantle. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.409
Times cited: 23
DOI: 10.1016/j.epsl.2015.02.029
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“Domain Selectivity in BiFeO3Thin Films by Modified Substrate Termination”. Solmaz A, Huijben M, Koster G, Egoavil R, Gauquelin N, Van Tendeloo G, Verbeeck J, Noheda B, Rijnders G, Advanced functional materials 26, 2882 (2016). http://doi.org/10.1002/adfm.201505065
Abstract: Ferroelectric domain formation is an essential feature in ferroelectric thin films. These domains and domain walls can be manipulated depending on the growth conditions. In rhombohedral BiFeO3 thin films, the ordering of the domains and the presence of specific types of domain walls play a crucial role in attaining unique ferroelectric and magnetic properties. In this study, controlled ordering of domains in BiFeO3 film is presented, as well as a controlled selectivity between two types of domain walls is presented, i.e., 71° and 109°, by modifying the substrate termination. The experiments on two different substrates, namely SrTiO3 and TbScO3, strongly indicate that the domain selectivity is determined by the growth kinetics of the initial BiFeO3 layers.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 12.124
Times cited: 34
DOI: 10.1002/adfm.201505065
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“Structure and stability of Fe2 phases from density-functional theory calculations”. Fang CM, van Huis MA, Zandbergen HW, Scripta materialia 63, 418 (2010). http://doi.org/10.1016/j.scriptamat.2010.04.042
Abstract: Fe(2)C plays a crucial role in the precipitation of iron carbides. Jack's structural models for epsilon-Fe(2)C, and non-stoichiometric epsilon-Fe(2.4)C, are analyzed using first-principles calculations. Several new configurations of epsilon-Fe(2)C with even higher stability are found. We show how epsilon-Fe(2)C transforms into eta-Fe(2)C, and address the structural relationships with the chi-Fe(5)C(2), theta-Fe(3)C and Fe(7)C(3) phases. The relative occurrence of these phases in steel, as well as their probable evolution during tempering of quenched steels, is discussed. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.747
Times cited: 32
DOI: 10.1016/j.scriptamat.2010.04.042
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“Fast pixelated detectors in scanning transmission electron microscopy. part II : post-acquisition data processing, visualization, and structural characterization”. Paterson GW, Webster RWH, Ross A, Paton KA, Macgregor TA, McGrouther D, MacLaren I, Nord M, Microscopy And Microanalysis 26, 944 (2020). http://doi.org/10.1017/S1431927620024307
Abstract: Fast pixelated detectors incorporating direct electron detection (DED) technology are increasingly being regarded as universal detectors for scanning transmission electron microscopy (STEM), capable of imaging under multiple modes of operation. However, several issues remain around the post-acquisition processing and visualization of the often very large multidimensional STEM datasets produced by them. We discuss these issues and present open source software libraries to enable efficient processing and visualization of such datasets. Throughout, we provide examples of the analysis methodologies presented, utilizing data from a 256 x 256 pixel Medipix3 hybrid DED detector, with a particular focus on the STEM characterization of the structural properties of materials. These include the techniques of virtual detector imaging; higher-order Laue zone analysis; nanobeam electron diffraction; and scanning precession electron diffraction. In the latter, we demonstrate a nanoscale lattice parameter mapping with a fractional precision <= 6 x 10(-4) (0.06%).
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.8
Times cited: 3
DOI: 10.1017/S1431927620024307
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“Diagnostic mirrors with transparent protection layer for ITER”. Razdobarin AG, Mukhin EE, Semenov VV, Tolstyakov SY, Kochergin MM, Kurskiev GS, Podushnikova KA, Kirilenko DA, Sitnikova AA, Konovalov VG, Solodovchenko SI, Nekhaieva OM, Skorik OA, Bondarenko VN, Voitsenya VS;, Fusion engineering and design 86, 1341 (2011). http://doi.org/10.1016/j.fusengdes.2011.02.052
Abstract: Fast degradation of in-vessel optics is one of the most serious problems for all optical diagnostics in ITER. To provide the resistance to mechanical and thermal stresses along with a high stability of optical characteristics under deposition-dominated conditions we suggest using high-reflective metallic (Ag or Al) film mirrors coated on silicon substrate and protected with thin oxide film in the divertor Thomson Scattering (TS) diagnostics. The mirrors coated with Al2O3 and ZrO2 films were tested under irradiation by deuterium ions. The experimental results on the oxide films sputtering are discussed in the context of their applicability for the first mirror protection in ITER.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 1.319
Times cited: 6
DOI: 10.1016/j.fusengdes.2011.02.052
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“Adaptation to climate change : the irrigation technology mix of Italian farmers”. Fabri C, Tsagris M, Moretti M, Van Passel S, Applied economic perspectives and policy , 1 (2023). http://doi.org/10.1002/AEPP.13411
Abstract: Farmers should increasingly adopt more water‐efficient irrigation technologies—such as drip irrigation—as a result of climate warming and aggravating water scarcity. We analyze how Italian farmers adapt to climate change by changing their irrigation technology mix. We apply a two‐stage econometric model to data from 5876 Italian farms. We find that farmers' initial reaction to increasing temperatures is reducing their surface‐irrigated fractions. When temperatures increase further, farmers switch toward more sprinkler irrigation. Our results show that farmers are not autonomously moving to drip irrigation in response to climate change, suggesting that government incentives are needed to encourage this transition.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 5.8
DOI: 10.1002/AEPP.13411
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“Effect of lone-electron-pair cations on the orientation of crystallographic shear planes in anion-deficient perovskites”. Batuk D, Batuk M, Abakumov AM, Tsirlin AA, McCammon CM, Dubrovinsky L, Hadermann J, Inorganic chemistry 52, 10009 (2013). http://doi.org/10.1021/ic4012845
Abstract: Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites are investigated using the (Pb1−zSrz)1−xFe1+xO3−y perovskites as a model system. The orientation of the CS planes in the system varies unevenly with z. A comparison of the structures with different CS planes revels that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 11
DOI: 10.1021/ic4012845
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“Fabry-Pérot resonances in graphene microstructures: influence of a magnetic field”. Masir MR, Vasilopoulos P, Peeters FM, Physical review : B : condensed matter and materials physics 82, 115417 (2010). http://doi.org/10.1103/PhysRevB.82.115417
Abstract: Fabry-Pérot resonances in the transmission through single and double, graphene-based barriers (of height V) and wells are investigated and their dependence on an applied perpendicular magnetic field. For rectangular barriers the conductance decreases with increasing magnetic field while the resonances weaken (become more pronounced) with increasing magnetic field for EF<V (EF>V). The position of the resonances exhibit a linear shift with magnetic field which move to lower (higher) energy for EF<V (EF>V). Compared to semielliptic- or Gaussian-shaped barriers they show a smaller number of resonances in the absence of a magnetic field and an overall lower conductance but the resonant structure is more pronounced. The conductance of asymmetric double barriers show two major regions of resonances while the symmetric ones show one, that of three asymmetric barriers three, and so on.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 74
DOI: 10.1103/PhysRevB.82.115417
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“Transport of cystine across xC-antiporter”. Ghasemitarei M, Yusupov M, Razzokov J, Shokri B, Bogaerts A, Archives of biochemistry and biophysics 664, 117 (2019). http://doi.org/10.1016/j.abb.2019.01.039
Abstract: Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.165
Times cited: 3
DOI: 10.1016/j.abb.2019.01.039
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“High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy”. Choisez L, Ding L, Marteleur M, Idrissi H, Pardoen T, Jacques PJ, Nature Communications 11, 2110 (2020). http://doi.org/10.1038/S41467-020-15772-1
Abstract: Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 16.6
Times cited: 1
DOI: 10.1038/S41467-020-15772-1
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“Hydrogen clathrates : next generation hydrogen storage materials”. Gupta A, Baron GV, Perreault P, Lenaerts S, Ciocarlan R-G, Cool P, Mileo PGM, Rogge S, Van Speybroeck V, Watson G, Van Der Voort P, Houlleberghs M, Breynaert E, Martens J, Denayer JFM, Energy Storage Materials 41, 69 (2021). http://doi.org/10.1016/J.ENSM.2021.05.044
Abstract: Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward.
Keywords: A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.ENSM.2021.05.044
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“Listen to the radio and go on field trips : a study on farmers' attributes to opt for extension methods in Northwest Ethiopia”. Gebremariam YA, Dessein J, Wondimagegnhu BA, Breusers M, Lenaerts L, Adgo E, Van Passel S, Minale AS, Frankl A, AIMS Agriculture and Food 9, 3 (2024). http://doi.org/10.3934/AGRFOOD.2024002
Abstract: Extension professionals are expected to help disseminate agricultural technologies, information, knowledge and skills to farmers. In order to develop valuable and long-lasting extension services, it is essential to understand the methods of extension that farmers find most beneficial. This understanding helps adopt improved practices, overcome barriers, provide targeted interventions and continuously improve agricultural extension programs. Thus, assessing factors affecting farmers' choice of agricultural extension methods is essential for developing extension methods that comply with farmers' needs and socio-economic conditions. Therefore, we analyzed the factors affecting farmers' preferences in extension methods, using cross-sectional data collected from 300 households in two sample districts and 16 Kebelles in Ethiopia between September 2019 and March 2020. Four extension methods, including training, demonstration, office visits and phone calls were considered as outcome variables. We fitted a multivariate probit model to estimate the factors that influence farmers' choice of extension methods. The results of the study showed that the number of dependents in the household head, formal education and membership of Idir (an informal insurance program a community or group runs to meet emergencies) were negatively associated with farmers' choices to participate in different extension methods compared to no extension. On the other hand, the sex of the household head, farm experience, participation in non-farm activities, monetary loan access, owning a mobile phone, radio access and membership of cooperatives were found to have a statistically significant positive impact on farmers' choices of extension methods. Based on these findings, the government and the concerned stakeholders should take farmers' socio-economic and institutional traits into account when selecting and commissioning agricultural extension methods. This could help to develop contextually relevant extension strategies that are more likely to be chosen and appreciated by farmers. Furthermore, such strategies can aid policymakers in designing extension programs that cater to farmers' needs and concerns. In conclusion, farmers' socio-economic and institutional affiliation should be taken into consideration when selecting agricultural extension methods.
Keywords: A1 Journal article; Pharmacology. Therapy; Engineering Management (ENM)
Impact Factor: 1.8
DOI: 10.3934/AGRFOOD.2024002
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