Abstract: Supplementary information for the article “In-situ Plasma Studies using a Direct Current Microplasma in a Scanning Electron Microscope” containing the videos of in-situ SEM imaging (mp4 files), raw data/images, and Jupyter notebooks (ipynb files) for data treatment and plots. Link to the preprint: https://doi.org/10.48550/arXiv.2308.15123 Explanation of the data files can be found in the Information.pdf file. The Videos folder contains the in-situ SEM image series mentioned in the paper. If there are any questions/bugs, feel free to contact me at lukas.grunewaldatuantwerpen.be

Abstract: A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.

Abstract: Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping.

Abstract: Electron Bessel beams have been generated by inserting an annular aperture in the illumination system of a TEM. These beams have passed through a localised magnetic field. As a result a low amount of image rotation (which is expected to be proportional to the longitudinal component of the magnetic field) is observed in the far field. A measure of this rotation should give access to the magneti field. The two datasets have been acquired in a FEI Titan3 microscope, operated at 300kV. The file focalseries.tif contains a series of images acquired varying the magnetic field through the objective lens. The file lineprofile.ser contains a series of images acquired by scanning the beam over a sample with several magnetised nanopillars. For reference, check the associated publication.

Abstract: Electrophoretic Deposition (EPD) is one of the alternative methods to fabricate and enhance the performance of Li-ion batteries. It enables the fabrication of electrodes with outstanding qualities and different electrochemical properties by the great domination over various parameters. EPD facilitates the processing of electrodes by binder-free grafting of nanomaterials, such as graphene derivatives, carbon nanotube, and nanoparticles, into the battery electrodes. It also enables the assembly of the free-standing electrodes with 3D structure and provides possibilities, such as the fabrication of the electrodes with an oriented microstructure, even on 3D substrates to improve the energy or power density. In this review, after an introduction to EPD, the effect of EPD parameters on the properties of the prepared electrodes is reviewed. Then, EPD is compared with tape cast, and its advantages over the conventional method are evaluated. Also, employing the EPD method as an intermediate process is discussed. Finally, the application of EPD in the fabrication of separators is assessed, and the prospects for the future are described.

Abstract: Among all types of discovered crystals, those formed by organic molecules show the greatest diversity, which results from the intrinsic complexity of the organic molecules and the weak interactions between them. Even for a given compound, different crystal structures can exist. This feature is referred to as polymorphism in the modern crystallographic context and those different crystal forms are called polymorphs. In reality, the crystallization of organic molecules is often performed at the surface of a substrate, giving rise to heterogeneous crystallization. Except for the well-known catalyzing effects, the existence of substrates brings more possibilities to the polymorphic behaviors of organic molecules, promoting the formation of new polymorphs that are only stable in the vicinity of the substrates. For this reason, these new polymorphic forms are often described as substrate-induced polymorphs (SIPs). It is of great importance to understand the formation of SIPs for organic molecules as it has been reported that SIPs can show superior properties with respect to their bulk form counterparts. Up to now, most studies focus on the identifying and characterizing the presence of SIPs, which relies mainly on X-ray diffraction techniques. However, a detailed explanation about the origin of SIPs is still missing. In this work, we have combined several powerful experimental characterization techniques, including X-ray diffraction, transmission electron microscopy (TEM) and scanning tunneling microscopy (STM) in order to reach an integrated view over the formation of SIPs. These experimental studies are strongly supported by computational chemistry simulations, such as density functional theory and molecular dynamics. A big advantage of using atomistic simulations is that it enables the possibility to predict a priori the crystal structures of SIPs and to establish a posteriori the general rules for the formation of SIPs. In practice, this thesis employs state-of-art atomistic simulation approaches in order to bridge substrate-induced polymorphism with a conceptually-connected research area: the self-assembly of molecular networks (SAMNs), also called 2D crystallization. Unlike SIPs, which extend at least several molecular layers, SAMNs are composed of a single layer of molecules with ordered packing. Our simulations have enabled a more comprehensive understanding about the role of substrate during the formation of SIPs and we elucidate how the positional and orientational order of molecules propagates from the substrate to the upper 2D and even 3D crystal layers. In this way, a fundamental understanding of the substrate-induced crystallization is gained by connecting 2D and 3D crystallization using substrate-induced approaches.

Abstract: The present paper synthesizes data obtained during a multidisciplinary cruise carried out in June 2004 at the continental margin of the northern Bay of Biscay. The data-set allows to describe the different stages of a coccolithophore bloom dominated by Emiliania huxleyi. The cruise was carried out after the main spring phytoplankton bloom that started in mid-April and peaked in mid-May. Consequently, low phosphate (PO4 < 0.2 μM) and silicate (DSi < 2.0 μM) concentrations, low partial pressure of carbon dioxide (pCO2) and high calcite saturation degree in surface waters combined with thermal stratification, probably favoured the blooming of coccolithophores. During the period of the year our cruise was carried out, internal tides induce enhanced vertical mixing at the continental shelf break leading to the injection of inorganic nutrients to surface waters that probably trigger the bloom. The bloom developed as the water-column stratified and as the water mass was advected over the continental shelf, following the general residual circulation in the area. The most developed phase of the bloom was sampled in a remote sensed high reflectance (HR) patch over the continental shelf that was characterized by low chlorophyll-a (Chl-a) concentration in surface waters (<1.0 μg L−1), high particulate inorganic carbon (PIC) concentration (not, vert, similar8 μmol L−1) and coccolithophore abundance up to 57 × 106 cells L−1. Transparent exopolymer particles (TEP) concentrations ranged between 15 and 75 μg C L−1 and carbon content of TEP represented up to 26% of the particulate organic carbon (POC; maximum concentration of 15.5 μmol L−1 in the upper 40 m). Integrated primary production (PP) ranged between 210 and 680 mg C m−2 d−1 and integrated calcification (CAL) ranged between 14 and 140 mg C m−2 d−1, within the range of PP and CAL values previously reported during coccolithophore blooms in open and shelf waters of the North Atlantic Ocean. Bacterial protein production (BPP) measurements in surface waters (0.30.7 μg C L−1 h−1) were much higher than those reported during early phases of coccolithophore blooms in natural conditions, but similar to those during peak and declining coocolithophorid blooms reported in mesocosms. Total alkalinity anomalies with respect to conservative mixing (ΔTA) down to −49 μmol kg−1 are consistent with the occurrence of biogenic precipitation of calcite, while pCO2 remained 15107 μatm lower than atmospheric equilibrium (372 μatm). The correlation between ΔTA and pCO2 suggested that pCO2 increased in part due to calcification, but this increase was insufficient to overcome the background under-saturation of CO2. This is related to the biogeochemical history of the water masses due to net carbon fixation by the successive phytoplankton blooms in the area prior to the cruise, hence, the investigated area remained a sink for atmospheric CO2 despite calcification.