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73 results for “Nitriding”
Accessible Chemical Space for Metal Nitride Perovskites
<p>Supporting data to manuscript "Accessible Chemical Space for Metal Nitride Perovskites"</p> <p>The folders contain respectively:</p> <ul> <li>25_Candidates_HSE06: The structures of the 25 candidates presented in the manuscript and relaxed with HSE06</li> <li>Competing_phases: The structures of the 86 competing phases considered for thermodynamic stability and relaxed with HSE06</li> <li>Json_summaries: Json files containing all the relevant information. This includes structures and energies for: <ul> <li>the 279 candidates in 15 possible tilts</li> <li>the lowest energy tilted structure for all 279 candidates</li> <li>the intermediate structures found during the phonon mapping process</li> <li>the ten lowest energy structures for each of the 25 candidates obtained with AIRSS</li> <li>the summary of all lowest-energy structures identified in both workflows</li> <li>the materials already reported in literature and recomputed in this work</li> <li>the energy above the hull for all considered structures calculated with HSE06 and PBEsol</li> </ul> </li> <li>Switching_paths: The structures along the switching path and the Born effective charges of the material calculated in the initial configuration</li> </ul>
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>
Tungsten Trioxide Adsorption on hexagonal boron nitride in acidic electrolyte
<p>Progressive adsorption of ((WO)<sub>3</sub>)<sub>3</sub> clusters in initially vacant pores of hexagonal boron nitride 2D-crystal. Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4. </sub>Seen in time-lapse images. Recording of these images commences as soon as tunnelling is established, strong effects of noise are still present. Time stamp in seconds.</p>
Data to our paper "Water-soluble ionic carbon nitride as unconventional stabilizer for highly catalytically active ultrafine gold nanoparticles"
<p>Data to our paper "Water-soluble ionic carbon nitride as unconventional stabilizer for highly catalytically active ultrafine gold nanoparticles"</p>
Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes
Open the record for dataset details and reuse information.
Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene: DFT Calculations
<p>This dataset contains input and output files of density functional theory calculations on which the computational part of the peer-reviewed article "Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene" by M. Brumovský et al., doi 10.1021/acs.est.1c08282, is based. Please cite this article when using the dataset.</p> <p>The dataset includes:<br> * Fully relaxed unit cells of Fe, Fe4N, and FeS in the folder "Unit_cells"<br> * Structures and energies of adsorbed TCE and H2O molecules on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Adsorption_calculations"<br> * Transition state calculations of TCE chemisorption and the first dechlorination step on the Fe4N(001) surface, including frequency calculations of transitions states, in the folder "NEB_calculations_on_Fe4N"<br> * TCE homolytic bond dissociation energies calculated using VASP and TURBOMOLE in the folder "BDE_calculations"<br> * Energies of reactants, products, and transitions states calculated with the inclusion of the solvent effect in the folder "VASPsol_calculations"</p> <p>The final geometries and energies calculated using VASP are reported in the CONTCAR and OUTCAR files, respectively. Note that the POTCAR files are not allowed to be made publicly accessible. However, their description is given in the OUTCAR files. Please consult VASP/TURBOMOLE manual for more information regarding input and output files. </p> <p>Funding: This work was supported by the Austrian Science Fund (FWF) project M 2892-N and the University of Ostrava (IRP201826, SGS06/PrF/2021). The Vienna Scientific Cluster (Project No. 70544) and IT4 Innovations National Supercomputing Center (LM2015070) are gratefully acknowledged for providing computational resources. </p> <p>Terms of use: These data are provided "as is", without any warranty. The data are provided under the Creative Commons Attribution 4.0 International license.</p>
Tailoring the Emission Wavelength of Color Centers in Hexagonal Boron Nitride for Quantum Applications
<p>Dataset for all studied defects (sorted by type and by wavelength) in terms of electronic transition type, transition energy, wavelength, and lattice deformation.</p>
Raw Data to manuscript on "Oxidation of a Zirconium Nitride Multilayer Covered Knee Implant after Two Years in Clinical Use"
<p>This dataset contains the raw data for the manuscript "Oxidation of a Zirconium Nitride Multilayer Covered Knee Implant after Two Years in Clinical Use", especially TEM, APT and SIMS data</p>
Dataset for Generation of multiple user-defined dispersive waves in a silicon nitride waveguide
<p>This is the data set for paper: Generation of multiple user-defined dispersive waves in a silicon nitride waveguide published in Optica. DOI: https://doi.org/10.1364/OPTICA.521625</p>
Memristive circuits based on multilayer hexagonal boron nitride for millimetre wave radiofrequency applications - Source data
<p>Source data for the paper "Memristive circuits based on multilayer hexagonal boron nitride for radiofrequency and millimetre wave applications"</p> <p>Find online at:</p> <p>https://doi.org/10.1038/s41928-024-01192-2</p>
Raw data for 'Low-loss high-Q silicon-rich silicon nitride microresonators for Kerr nonlinear optics'
<p>It's the raw data for the paper 'Low-loss high-Q silicon-rich silicon nitride microresonators for Kerr nonlinear optics'</p>
In situ oxidation of nitrided and non nitrided ferritic stainless steels performed in environmental SEM.
<p>The seven videos show the growth of oxide layer on ferritic stainless steel substrates that are nitrided and non nitrided.</p> <p>These videos are supplementary materials to the article "CORROSION BEHAVIOUR OF NITRIDED FERRITIC STAINLESS STEELS FOR USE IN SOLID OXIDE FUEL CELL DEVICES"</p>
Gaussian Approximation Potential for C-doped Boron Nitride
<p>This is an GAP potential for amorphous boron nitride samples. It is trained based on datasets generated with ab-initio molecular dynamics and DFT. It can be used with pair_style quip command. </p>
Data to our paper "Polymeric carbon nitride-based photocathodes for visible light-driven selective reduction of oxygen to hydrogen peroxide"
<p>Data to our paper "Polymeric carbon nitride-based photocathodes for visible light-driven selective reduction of oxygen to hydrogen peroxide"</p>
Dataset from J. Am. Chem. Soc. paper: Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane
<p>Dataset of the article "Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane" accepted in J. Am. Chem. Soc.</p> <p>- armchair.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) searches of the restructured armchair edge of h-BN.</p> <p>- zigzag.db: The ASE database of all unique surface states from the GCGA searches of the restructured zigzag edge of h-BN.</p> <p>Other key info such as DFT-calculated energies and magnetic moments are included in the metadata of each entry in the ASE databases.</p> <p>GCGA searches are performed using the workflow in the GOCIA package (https://github.com/zishengz/gocia)</p>
Data for paper "Designing a Boron Nitride Polyethylene Composite for Shielding Neutrons"
<p>Data set for the paper "Designing a Boron Nitride Polyethylene Composite for Shielding Neutrons" published in Applied Physics Letters Materials (<a href="http://doi.org/10.1063/5.0163377">https://doi.org/10.1063/5.0163377</a>). In this paper, we explore the three different ways to distribute boron-10 within HDPE. These three configurations are called: (1) blended, (2) ideal layered, and (3) manufacturable. Refer to the manuscript for details of these configurations.</p> <p>For the <strong>blended configuration</strong>, we have uploaded the feather files, which contain all the information that was tracked in Geant4. We have processed the ROOT files, outputted directly from Geant4, into feather files, which include the energy of each particle at the entry and exit surface of the shielding composite along with the particle type and interaction type. The feather files can be easily read into Python using pandas:</p> <pre><code>pd.read_feather(filename)</code></pre> <p>The feather files are labeled as "blended_B10enrich_seed1_processed_*.ftr". Each feather file contains information from ~10 ROOT files. The key information from these feather files, such as the number of neutrons and gammas exiting the shielding composite and effective dose ratio, is saved in a pickle file, called "blended_B10enrich_binned_seed1_compressed.pickle". The pickle files can be read into Python using:</p> <pre><code>with open(filename, 'rb') as pickle_file: dictionary = pickle.load(pickle_file)</code></pre> <p>For the <strong>ideal layered configuration</strong>, there are ~100 feather files that are available upon request. The corresponding pickle files for the ideal layered configuration are uploaded, see "layered_B10enrich_binned_compressed.pickle", which can be read into Python using the code provided above. </p> <p>For the <strong>manufacturable configuration</strong>, there are ~236 feather files that are ~2 GB each. To reduce the number of files uploaded to this repository, we have only uploaded the pickle files for this configuration (see "manufacturable_B10enrich_binned_compressed_*.pickle").</p> <p>Please contact the authors if you have additional questions (Advik Vira, avira@gatech.edu, or Phillip First, first@gatech.edu).</p>
Data: Multilayer integration in silicon nitride: decoupling linear and nonlinear functionalities for ultralow loss photonic integrated systems
<p>This folder contains the data relative to the paper with title:<br> Multilayer integration in silicon nitride: decoupling linear and nonlinear functionalities for ultralow loss photonic integrated systems<br> by<br> Marcello Girardi, Óskar Helgason, Alexander Caut, Magnus Karlsson, Anders Larsson, Victor Torres Company</p> <p>Chalmers University of Technology</p>
Sum-Frequency Generation Spectro-Microscopy in the Reststrahlen Band of Wurtzite-type Aluminum Nitride - Experimental Data
<p>Experimental SFG spectro-microscopy data for m-AlN. You will need Matlab to access the data.</p> <p>First, unzip the data repository "data.zip". Then, you can run the "ReadIn_OpenSourceData.m" main script (which should be in the same folder). "conv_alex.m", "gaussian_norm.m", "FilterAllInterpolated.txt" and "IR_transmission_in_air.dat" are auxialliary files the are needed to run the main script. The data contains the full spectroscopic imaging information for all 8 experimental configurations, see the paper for details. </p> <p>If you have any questions, please contact: mader@fhi.mpg.de</p>
Preparation of Phosphorus doping modification of porous boron nitride and its adsorption characteristics for heavy metals in flue gas
Boron nitride, known as "white graphene", have attracted extensive attention to the fields of adsorption, catalysis and hydrogen storage due to their excellent chemical properties. In this paper, the phosphorus doped boron nitride material (P-BN), was successfully prepared by red phosphorus as a dopant for the preparation of porous boron nitride precursors, the phosphorus content in P-BN was adjusted by the addition rate of phosphorus. The tendency of specific surface area of P-BN increased firstly and then decreased with the increasing of phosphorus addition rate, and the maximum specific surface area was 837.08m2/g when the phosphorus addition rate was 0.50. The P-BN, prepared by the experimental, used as an adsorbent had been proved its adsorption capacity for heavy metal flue gas. In particular, P-BN had a stronger adsorption selectivity for Zinc compared with other heavy metals, and the adsorption capacity of P-BN for Zinc reached 5~38 times higher than that of other heavy metals. However, the maximum adsorption capacities of P-BN for Zinc and Copper in the single heavy metal atmosphere were 69.45mg/g and 53.80mg/g, respectively.
Transistor Effect in III-Nitride-NbN Heterostructure
<p>Niobium Nitride (NbN) is metallic at room temperature. NbN / III-N heterostructures are of interest for<br>new devices applications such as the Metal Base Transistor (MBT, Patented by III-V Lab) [Delage]. A IIINitride/<br>NbN/III-Nitride heterostructure was processed and a first transistor effect is demonstrated. A<br>description of the device and electrical characterisazion results are presented.</p>
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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)
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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.