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59 results for “hexagonal”
Growth of hexagonal boron nitride from molten nickel solutions: a reactive molecular dynamics study
<p>Authors: Amin Ahmadisharaf and Jeffrey Comer</p> <p><br>Publication: Amin Ahmadisharaf, Bin Liu, James H. Edgar, and Jeffrey Comer (2025) Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study. ACS Applied Materials & Interfaces. <a href="https://doi.org/10.1021/acsami.4c16991">doi.org/10.1021/acsami.4c16991</a></p> <p>Funding: Department of Energy Office of Science, grant DE-SC0021264, <a>https://pamspublic.science.energy.gov/WebPAMSExternal/Interface/Common/ViewPublicAbstract.aspx?rv=5e6ffff5-0daa-47e8-a3d0-20f594b7bfb8&rtc=24&PRoleId=10</a></p> <p>**************************************</p> <p>This data set for the manuscript entitled "Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study" includes all files needed to run and analyze the simulations described in the this manuscript in the molecular dynamics software LAMMPS, as well as the output of the simulations. The files are organized into directories corresponding to the figures of the main text. They include force field parameter files (in ReaxFF format), LAMMPS configuration files (*.in), ReaxFF control files (*.control), LAMMPS log files (*.log), and LAMMPS output including restart files (in binary LAMMPS format) and trajectories in dcd format (downsampled to 12.5 or 25 ps per frame) and also PDB and PSF files are useful for visualization with VMD. Analysis is performed by python and shell scripts (Bash-compatible) that call VMD Tcl scripts or python scripts. These scripts and their output are also included.</p> <p>The species analysis is performed by the VMD Tcl script "Figure3/analysis/count_hBN_species_NNB_BN.tcl" using the parameters given in "Figure3/analysis/doCount.sh".</p> <p>The directory contents are as follows.</p> <p>--------------------------------------------------------------<br>Figure-1: Parallel tempering simulations of the boron-nickel system and calculation of the boron concentration along the z-dimension of the nickel slab.</p> <p>The analysis of the boron concentration profile is performed by the VMD Tcl scripts calcRatioZRef.tcl and calcConcZRef.tcl using the parameters given in "Figure1/analysis/step3_conc_profile.sh". Also, the reorganization of the parallel tempering trajectories into frames at a single temperature is performed by the VMD Tcl script extractReplicaFrames.tcl based on "Figure1/analysis/step1_sort_frames.sh".</p> <p><br>--------------------------------------------------------------<br>Figure-2: Simulation of hBN sheet growth at 1750 K and calculation of largest cluster.</p> <p><br>--------------------------------------------------------------<br>Figure-3: Simulations of different boron-to-nickel ratios at varying nitrogen pressures at 1750 K and the calculation of the largest hBN cluster formed under different scenarios. The suffixes "liu", "long_liu", and "low_liu" correspond to pressures of 100.0, 50.0, and 25.0 atm respectively.</p> <p>The analysis of hBN clusters is performed by the VMD Tcl script "Figure3/analysis/" using the parameters given in "Figure3/analysis/doCount.sh". The related simulations files and outputs for panel A in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-4: Recognition and counting the different boron-nitrogen motifs in the simulation was performed in Figure 2.</p> <p>The related simulations files and outputs for panel B and C in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-5: Simulation of the temperature effect on hBN growth, and recognition and counting of the different boron-nitrogen motifs at 1750, 1800, 1900, 2000, 2200, and 2700 K.. </p> <p><br>--------------------------------------------------------------<br>Figure-6: Recognition of existing motifs for nitrogen atoms in the growth path of hBN and calculation of the probabilities of transitions between different motifs across all nitrogen atoms.</p> <p>The related simulations files and outputs for all panels in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-7: Comparing the ReaxFF and ab initio simulations of small B-N motifs(B--N--B and B--N) in a nickel slab and calculation of bond lengths and angle values.</p> <p><br>--------------------------------------------------------------<br>Figure-8: Diffusion simulations of four different systems at 1800 K: nickel with a single B atom, nickel with a single N atom, nickel with a free B-N-B molecule, and nickel with a small hBN sheet and Mean Squared Displacement (MSD) values were calculated and compared to assess the surface mobility of the different particles.</p> <p> </p>
Minimum dataset for "Liquid-activated quantum emission from pristine hexagonal boron nitride for nanofluidic sensing"
<p>Frames and (linked) localization table used to produce Fig. 2 of the manuscript https://www.nature.com/articles/s41563-023-01658-2.</p> <p>Details are given in 'README.txt'.</p> <p>The rest of the data is provided with the paper at the publisher website.</p>
Geografisches hexagonales Gitter mit 1 Quadratkilometer Zellengröße für Deutschland - Geographical hexagonal grid with one square kilometer cell size for Germany
<p>Ein räumliches Gitter stellt eine abstrakte Definition von einheitlich großen Bezugszellen für statistische Auswertungen dar. Dieses macht Auswertungen und Vergleiche gegenüber räumlichen Abgrenzungen auf der Basis von administrativen Grenzen wie Kreisen oder Gemeinden unterschiedlicher Größen einfacher. Geografische Gitterdefinitionen werden eingesetzt, um eine vordefinierte Raumbezugsstruktur zu haben mit einer einheitlicheren Verteilung von Zellen in der Fläche.</p> <p><br> Ein Gitter mit sechseckigen, eben hexagonalen Zellen bietet eine Alternative zu rechteckigen statistischen Gittern wie das GeoGitter vom Bundesamt für Kartographie und Geodäsie (BKG, 2020). Ein Hexagon-Gitter bietet neben der Eigenschaft homogene Einheiten für statistische Analysen zu bilden (Schindler et al. 2008) mit sechs unmittelbaren Nachbarzellen vorteilhaftere Voraussetzungen für Nachbarschaftsanalysen im Vergleich zu quadratischen Zellen mit vier Kantennachbarn (White et al. 1992). Als Beispiel werden im Bild 1 mittels Hexagonen-Gitter Volumenunterschiede der aufragenden Vegetation pro Zelle dargestellt.</p>
Hexagonal grid in Flanders, Belgium
<p>As part of the annual partridge spring counts in Flanders, hunters are required to count partridges in all areas that have <a href="https://doi.org/10.5281/zenodo.5814833">suitable habitat</a> for partridges (<em>Perdix perdix</em>). Since it is assumed that visibility is around 200 meters, this hexagonal grid with a distance of 400 meters between parallel sides, helps volunteers in choosing observation points.</p>
Non-destructive thickness mapping of wafer-scale hexagonal boron nitride down to a monolayer
<p>Raw data associated with the publication "Non-Destructive Thickness Mapping of Wafer-Scale Hexagonal Boron Nitride<br> Down to a Monolayer" published in ACS Applied Materials & Interfaces under the DOI: 10.1021/acsami.8b08609</p>
X-ray diffraction data for hexagonal porcine pepsin.
<p>Crystallographic Information File (cif) for structure factor data obtained from the hexagonal crystal form of porcine pepsin. </p>
Polarized Emission from hexagonal-Silicon Germanium Nanowires
<p>This dataset contains the polarization dependent photoluminescence intensity measurements on hexagonal-silicon germanium nanowires. This data confirms the selection rules of the fundemental direct bandgap transition of the material. </p> <p>The data is zipped and contains a README which describes the storage of the data inside the folder.</p>
A Standardized European Hexagon Gridded Dataset Based on OpenStreetMap POIs
<p>Point of interest (POI) data refers to information about the location and type of amenities, services, and attractions within a geographic area. This data is used in urban studies research to better understand the dynamics of a city, assess community needs, and identify opportunities for economic growth and development. POI data is beneficial because it provides a detailed picture of the resources available in a given area, which can inform policy decisions and improve the quality of life for residents. This paper presents a large-scale, standardized POI dataset from OpenStreetMap (OSM) for the European continent. The dataset's standardization and gridding make it more efficient for advanced modeling, reducing 7,218,304 data points to 988,575 without significant resolution loss, suitable for a broader range of models with lower computational demands. The resulting dataset can be used to conduct advanced analyses, examine POI spatial distributions, conduct comparative regional studies, enhancing understanding of the economic activity, distribution, attractions, and subsequently, economic health, growth potential, and cultural opportunities. The paper describes the materials and methods used in generating the dataset, including OSM data retrieval, processing, standardization, and hexagonal grid generation. The dataset can be used independently or integrated with other relevant datasets for more comprehensive spatial distribution studies in future research.</p>
Transition between distinct hybrid skyrmion textures through their hexagonal-to-square crystal transformation in a polar magnet
<p>The file Manuscript data files.7z contains the experimental data used for creating the figures in the manuscript entitled "Transition between distinct hybrid skyrmion textures through their hexagonal-to-square crystal transformation in a polar magnet" that appear in Nature Communications 14, 8050 (2023).</p><p>Paper abstract: Magnetic skyrmions, topological vortex-like spin textures, garner significant interest due to their unique properties and potential applications in nanotechnology. While they typically form a hexagonal crystal with distinct internal magnetisation textures known as Bloch- or Néel-type, recent theories suggest the possibility for direct transitions between skyrmion crystals of different lattice structures and internal textures. To date however, experimental evidence for these potentially useful phenomena have remained scarce. Here, we discover the polar tetragonal magnet EuNiGe3 to host two hybrid skyrmion phases, each with distinct internal textures characterised by anisotropic combinations of Bloch- and Néel-type windings. Variation of the magnetic field drives a direct transition between the two phases, with the modification of the hybrid texture concomitant with a hexagonal-to-square skyrmion crystal transformation. We explain these observations with a theory that includes the key ingredients of momentum-resolved Ruderman–Kittel–Kasuya–Yosida and Dzyaloshinskii-Moriya interactions that compete at the observed low symmetry magnetic skyrmion crystal wavevectors. Our findings underscore the potential of polar magnets with rich interaction schemes as promising for discovering new topological magnetic phases.</p>
Supporting data for "Benchmarking the integration of hexagonal boron nitride crystals and thin films into graphene-based van der Waals heterostructures"
<p>Dataset for the publication "Benchmarking the integration of hexagonal boron nitride crystals and thin films into graphene-based van der Waals heterostructures"</p>
Growth-related formation mechanism of I3-type basal stacking fault in epitaxially grown hexagonal Ge-2H
<p>The hexagonal-2H crystal phase of Ge recently emerged as a promising direct bandgap semiconductor in the mid-infrared range providing new prospects of additional opto-electronic functionalities of group-IV semiconductors (Ge and SiGe). The controlled synthesis of such hexagonal (2H) Ge phase is a challenge that can be overcome by using wurtzite GaAs nanowires as a template. However, depending on growth conditions, unusual basal stacking faults (BSFs) of I<sub>3</sub>-type are formed in the metastable 2H structure. The growth of such core/shell heterostructures is observed <em>in situ</em> and in real-time by means of environmental transmission electron microscopy using chemical vapour deposition. The observations provide direct evidence of a step-flow growth of Ge-2H epilayers and reveal the growth-related formation of I<sub>3</sub>-BSF during unstable growth. Their formation conditions are dynamically investigated. Through these <em>in situ</em> observations, we can propose a scenario for the nucleation of I<sub>3</sub>-type BSFs that is likely valid for any metastable hexagonal 2H or wurtzite structures grown on m-plane substrates. Conditions are identified to avoid their formation for perfect crystalline synthesis of SiGe-2H.</p> <p>This data set contains all the processed supporting videos of in-situ TEM observations .</p> <p> </p>
Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride
<p>Data from the article of S. Roux, C. Fournier, K. Watanabe, T. Taniguchi, J.-P. Hermier, J. Barjon, A. Delteil,<br> "Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride", <a href="https://doi.org/10.1063/5.0126357">Appl. Phys. Lett. <strong>121</strong>, 184002 (2022)</a></p> <p>[<a href="https://arxiv.org/abs/2210.05028">arXiv</a>:2210.05028]</p>
Data for "Sound velocity of hexagonal close-packed iron to the Earth's inner core pressure"
<p>This file is the dataset used in the article "Sound velocity of hexagonal close-packed iron to the Earth's inner core pressure", Nat. Commun. 13, 7211 (2022). https://doi.org/10.1038/s41467-022-34789-2</p>
Data for "Grand canonically optimized grain boundary phases in hexagonal close-packed titanium"
<p>Supporting data of GB structures and scripts for the paper titled "Grand canonically optimized grain boundary phases in hexagonal close-packed titanium."</p>
Stimulated Emission from Hexagonal Silicon-Germanium Nanowires
<p>Data repository in companion with the publication "Stimulated Emission from Hexagonal Silicon-Germanium Nanowires"</p>
Text-fig. 44. Scanning electron microscope (SEM, a, b) and synchrotron radiation X-ray tomographic microscopy (SRXTM, c, d) images of "Hexacarpellate flower". a) Lateral view of flower showing epigynous organization with remains of tepals inserted at top of the hypanthium; b) Detail of apical part of flower showing laminar structures (arrows) that may be stamen bases, adhering to, or fused with, the tepals; c) Longitudinal section (orthoslice yz0540) of flower through the median plane showing the epigynous organization and central axis with ovules (arrows); d) Transverse section (orthoslice xy1250) through the ovary of the flower showing the hexagonal outline, the six locules and ovules (arrows) borne near the center of the gynoecium. Specimen, Catefica 153-S174313 (a–d). Scale bars = 300 Μm (a, c), 100 Μm (b, d). in The Early Cretaceous Mesofossil Flora Of Catefica, Portugal: Angiosperms
Text-fig. 44. Scanning electron microscope (SEM, a, b) and synchrotron radiation X-ray tomographic microscopy (SRXTM, c, d) images of "Hexacarpellate flower". a) Lateral view of flower showing epigynous organization with remains of tepals inserted at top of the hypanthium; b) Detail of apical part of flower showing laminar structures (arrows) that may be stamen bases, adhering to, or fused with, the tepals; c) Longitudinal section (orthoslice yz0540) of flower through the median plane showing the epigynous organization and central axis with ovules (arrows); d) Transverse section (orthoslice xy1250) through the ovary of the flower showing the hexagonal outline, the six locules and ovules (arrows) borne near the center of the gynoecium. Specimen, Catefica 153-S174313 (a–d). Scale bars = 300 Μm (a, c), 100 Μm (b, d).
Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
<p><strong>Abstract</strong></p> <p>Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the R_h^M (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R_h^M (0°) and lowest-energy H_h^h (60°) configurations. When approaching R_h^M stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K’ valleys. Small twist angles towards the H_h^h configuration (60°) generate H_h^h and H_h^X stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moiré cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moiré cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS<sub>2</sub>.</p> <p>The data set published in this repository was used to create the preprint published at <strong>https://doi.org/10.26434/chemrxiv-2023-rx2fz</strong>.</p> <p><strong>Content of repository</strong></p> <ul> <li>"ReaxFF_structure_optimization.zip": contains the inputs and outputs for all structure optimizations for ML, BL, and tBL systems using the Reax force field, performed using LAMMPS.</li> <li>" bilayer_verification_ReaxFF_with_DFT.zip": contains the inputs and outputs for verifying the results of the Reax force field by running DFT geometry optimization and total energy calculations in FHI-aims for the high-symmetry bilayer stackings.</li> <li>"QATK_band_structures_and_eff_mass.zip": contains the inputs and outputs of all calculations done via QuantumATK (QATK), including calculations for ML, BL, and tBL systems on DFT and DFTB level of theory.</li> <li>"TB_fit.zip": contains the Python scripts and input data (DFTB band structure) used to fit the TB Hamiltonians as described in the Methods section and shown in the Supplementary Material.</li> <li>"effective_masses_from_bands.zip": contains the extraction of the effective hole masses from the bands calculated at the DFTB level of theory in QATK.</li> </ul>
The Role of Operating Conditions in the Precipitation of Magnesium Hydroxide Hexagonal Platelets Using NaOH Solutions
<p>Magnesium hydroxide, Mg(OH)<sub>2</sub>, is an inorganic compound extensively employed in several industrial sectors. Nowadays, it is mostly produced from magnesium-rich minerals. Nevertheless, magnesium-rich solutions, such as natural and industrial brines, could prove to be a great treasure. In this work, synthetic magnesium chloride and sodium hydroxide, NaOH, solutions were used to recover Mg(OH)<sub>2</sub> by reactive crystallization. A detailed experimental campaign was conducted aiming at producing grown Mg(OH)<sub>2</sub> hexagonal platelets. Experiments were carried out in a stirred tank crystallizer operated in single- and double-feed configurations. In the single-feed configuration, globular and nano-flakes primary particles were obtained, as always reported in the literature when NaOH is used as a precipitant. However, these products are not complying with flame retardant applications that require large hexagonal Mg(OH)<sub>2</sub> platelets. This work suggests an effective precipitation strategy to favour crystal growth while, at the same time, limiting nucleation mechanism. The double-feed configuration allowed the synthesis of grown Mg(OH)<sub>2</sub> hexagonal platelets. The influence of reactants flow rates, reactants concentrations and reaction temperature was analyzed. SEM pictures were also taken to investigate the morphology of Mg(OH)<sub>2</sub> crystals. The proposed precipitation strategy paves the road to satisfy flame retardant market requirements.</p>
Worldwide Hexagonal Grid 7774km2
<p>We made a worldwide hexagonal grid composed of 20,805 hexagonal 7774 km2 units, built using Discrete Global for R (<a href="https://github.com/r-barnes/dggridR">https://github.com/r-barnes/dggridR</a>).</p>
Tungsten Trioxide adsorbed on hexagonal boron nitride in acidic electrolyte
<p>Dynamic behaviour of ((WO)<sub>3</sub>)<sub>3 </sub>clusters on hexagonal boron nitride (h-BN) after almost complete fill-up of pores. Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4. </sub></p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.