cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.vpb25q
title: Occurrence Download

description: A dataset containing 467 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bolitoglossa hartwegi"
 ]
}

 The dataset includes 467 records from 25 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064195-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5066/p162cabw
title: Stable Isotope Values of Black Oystercatchers and their Prey

description: These data contain carbon and nitrogen isotope ratios in samples of Black Oystercatcher tissues (feathers and claws), as well as tissues from several species of prey, including mussels, limpets, clams, and snails. Samples were collected across a significant portion of the Black Oystercatcher's range, including the coast of the northern Gulf of Alaska down to the Salish Sea in British Columbia. These data are useful for examining Black Oystercatcher trophic relationships, variation in diet across areas, and relationships of prey selectivity and migration strategies.
DOI: 10.7298/9emf-rq57
title: Data from: Seismicity Migration from Fluid Injection: Laboratory Experiments and Numerical Models Illuminate Volume-Driven versus Pressure-Diffusion-Driven Migrations
DOI: 10.5281/zenodo.17965118
title: dataset_NO2paper_Meroni
DOI: 10.5281/zenodo.17965117
title: dataset_NO2paper_Meroni
DOI: 10.15468/dl.h3barj
title: Occurrence Download

description: A dataset containing 2104668 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Cuba",
 "Geometry POLYGON((-85.05447 19.28521,-73.53426 19.28521,-73.53426 23.58856,-85.05447 23.58856,-85.05447 19.28521))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 2104668 records from 746 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064189-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.24435/materialscloud:ef-nc
title: DFT data for giant hardening response in AlMgZn(Cu) alloys

description: AiiDA calculations for the publication Giant hardening response in AlMgZn(Cu) alloys. This study presents a thermomechanical processing concept which is capable of exploiting the full indus- trial application potential of recently introduced AlMgZn(Cu) alloys. The beneficial linkage of alloy design and processing allows not only to satisfy the long-standing trade-off between high mechanical strength in use and good formability during processing but also addresses the need for economically feasible processing times. After an only 3-hour short pre-aging treatment at 100 °C, the two investigated alloys, based on commercial EN AW-5182 and modified with additions of Zn and Zn + Cu respectively, show high formability due to increased work-hardening. Then, these alloys exhibit a giant hardening response of up to 184 MPa to reach a yield strength of 410 MPa after a 20-minute short final heat treatment at 185 °C, i.e. paint-baking. This rapid hardening response strongly depends on the number density, size distribution and constitution of precursors acting as preferential nucleation sites for T-phase precursor precipitation during the final high-temperature aging treatment and is significantly increased by the addition of Cu. Minor deformation (2%) after pre-aging and before final heat treatment further enhances the development of hardening precipitates additionally by activating dislocation-supported nucleation and growth. Tensile testing, quantitative and analytical electron-microscopy methods, atom probe analysis and DFT calculations were used to characterize the alloys investigated in this work over the thermomechanical processing route. The influence of pre-strain on the hardening response and the role of Cu additions in early-stage cluster nucleation are discussed in detail and supported by in-situ STEM experiments and first-principles calculations.
DOI: 10.24435/materialscloud:qc-ew
title: Influence of carbon on the dynamic changes in Co oxidation state of Ba0.5Sr0.5Co0.8Fe0.2O3-δ perovskite catalyst during the oxygen reduction and evolution reactions

description: Carbon is often used as a conductive additive in catalyst layers to increase conductivity and catalytic activity. However, the effect of carbon addition to perovskites on the oxygen reduction (ORR) and oxygen evolution (OER) reactions is convoluted. In this work, composites of perovskite Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) and conductive additives, carbon and indium doped tin oxide are compared. It is found that the conductive additives have differing effects on the ORR and OER activities and cobalt redox behavior, with carbon having a much more significant effect. In order to elucidate further these differences between BSCF and BSCF/Carbon, operando X-ray absorption spectroscopy (XAS) is measured simultaneously with cyclic voltammetry into the ORR and OER regions and the continuous changes in the Co oxidation state are observed with high time resolution. We theorize that carbon is enhancing the Co redox activity and as a result, the ORR and OER activities are likewise improved.
DOI: 10.24435/materialscloud:2s-1x
title: Influence of carbon on the dynamic changes in Co oxidation state of Ba0.5Sr0.5Co0.8Fe0.2O3-δ perovskite catalyst during the oxygen reduction and evolution reactions

description: Carbon is often used as a conductive additive in catalyst layers to increase conductivity and catalytic activity. However, the effect of carbon addition to perovskites on the oxygen reduction (ORR) and oxygen evolution (OER) reactions is convoluted. In this work, composites of perovskite Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) and conductive additives, carbon and indium doped tin oxide are compared. It is found that the conductive additives have differing effects on the ORR and OER activities and cobalt redox behavior, with carbon having a much more significant effect. In order to elucidate further these differences between BSCF and BSCF/Carbon, operando X-ray absorption spectroscopy (XAS) is measured simultaneously with cyclic voltammetry into the ORR and OER regions and the continuous changes in the Co oxidation state are observed with high time resolution. We theorize that carbon is enhancing the Co redox activity and as a result, the ORR and OER activities are likewise improved.
DOI: 10.24435/materialscloud:2c-7c
title: Modeling peak-aged precipitate strengthening in Al-Mg-Si alloys

description: Strengthening by needle-shaped β′′ precipitates is critical in Al–Mg–Si alloys. Here, the strengthening is studied computationally at the peak-aged condition where precipitate shearing and Orowan looping are usually considered to have equal strengths. Pseudo-random precipitate microstructures are constructed based on experimental precipitate dimensions and volume fractions at peak aging. A Discrete Dislocation Dynamics method is then adapted to compute the Critical Resolved Shear Stress (CRSS) for Orowan looping of dislocations moving through the non-shearable precipitate field. The CRSS for Orowan looping is determined by a typical in-situ precipitate spacing that is smaller than the average spacing and by the dislocation core energy within a radius of ≈5b, a factor rarely considered. The matrix misfit stresses, volume fraction, and precipitate shape have small effects on the CRSS. With microstructure and property details introduced as faithfully as possible, the CRSS for Orowan looping using atomistically-calibrated core energies at room temperature is nonetheless ≈33% higher than experiments. This suggests that precipitate shearing controls strength, and analyses of (i) forces acting on the precipitates, (ii) misfit stresses inside the precipitates, (iii) first-principles results for the relevant precipitate fault energies, and (iv) simulations that mimic precipitate shearing indicate a shearing CRSS closer to experiments. Thus, Orowan looping only sets an upper bound for the CRSS even at peak aging, and further quantitative progress requires detailed modeling of precipitate shearing.
DOI: 10.24435/materialscloud:rs-12
title: Modeling peak-aged precipitate strengthening in Al-Mg-Si alloys

description: Strengthening by needle-shaped β′′ precipitates is critical in Al–Mg–Si alloys. Here, the strengthening is studied computationally at the peak-aged condition where precipitate shearing and Orowan looping are usually considered to have equal strengths. Pseudo-random precipitate microstructures are constructed based on experimental precipitate dimensions and volume fractions at peak aging. A Discrete Dislocation Dynamics method is then adapted to compute the Critical Resolved Shear Stress (CRSS) for Orowan looping of dislocations moving through the non-shearable precipitate field. The CRSS for Orowan looping is determined by a typical in-situ precipitate spacing that is smaller than the average spacing and by the dislocation core energy within a radius of ≈5b, a factor rarely considered. The matrix misfit stresses, volume fraction, and precipitate shape have small effects on the CRSS. With microstructure and property details introduced as faithfully as possible, the CRSS for Orowan looping using atomistically-calibrated core energies at room temperature is nonetheless ≈33% higher than experiments. This suggests that precipitate shearing controls strength, and analyses of (i) forces acting on the precipitates, (ii) misfit stresses inside the precipitates, (iii) first-principles results for the relevant precipitate fault energies, and (iv) simulations that mimic precipitate shearing indicate a shearing CRSS closer to experiments. Thus, Orowan looping only sets an upper bound for the CRSS even at peak aging, and further quantitative progress requires detailed modeling of precipitate shearing.
DOI: 10.24435/materialscloud:gk-51
title: Atomic-level structure determination of amorphous molecular solids by NMR

description: Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder leads to both a high degree of overlap between measured signals, resulting in challenges for spectral assignment, and prevents the unambiguous identification of a single modelled periodic structure as representative of the whole material. Here, we determine the atomic-level ensemble structure of the amorphous form of the drug AZD4625 by combining solid-state NMR experiments with molecular dynamics (MD) simulations and machine-learned chemical shifts. By considering the combined shifts of all 1H and 13C atomic sites in the molecule, we determine the structure of the amorphous form by identifying an ensemble of local molecular environments that are in agreement with experiment. We then extract preferred conformations and intermolecular interactions in the amorphous sample, and analyze the structure in terms of the hydrogen bonding and conformational factors that stabilize the amorphous form of the drug.
DOI: 10.24435/materialscloud:92-0a
title: Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

description: We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database contains a total of 2681 XANES spectra of symmetrically inequivalent absorbing S sites. Structures were taken from Materials Cloud entry 2022.17 (archive.materialscloud.org/record/2022.17) and were originally generated by systematically removing Li, P and S atoms from known crystal structures using an evolutionary algorithm and an artificial neural network based interatomic potential. The details of this procedure can be found in Guo et al. (see references below). From this data set, low-energy structures were selected for spectral simulations. The excited electron and core hole method as implemented in VASP 6.2.1 was used to compute the XANES spectra for each symmetrically inequivalent Sulfur atom. The details of the VASP simulations can be found in the associated manuscript.

Acknowledgements: We acknowledge financial support by the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Contract No. DE-SC0012704. These results used the computational resources of the Center for Functional Nanomaterials and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under the Contract No. DE-SC0012704. We also acknowledge computing resources from Columbia University's Shared Research Computing Facility project, which is supported by NIH Research Facility Improvement Grant 1G20RR030893-01, and associated funds from the New York State Empire State Development, Division of Science Technology and Innovation (NYSTAR) Contract C090171, both awarded April 15, 2010.
DOI: 10.24435/materialscloud:k0-j1
title: Atomic-level structure determination of amorphous molecular solids by NMR

description: Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder leads to both a high degree of overlap between measured signals, resulting in challenges for spectral assignment, and prevents the unambiguous identification of a single modelled periodic structure as representative of the whole material. Here, we determine the atomic-level ensemble structure of the amorphous form of the drug AZD4625 by combining solid-state NMR experiments with molecular dynamics (MD) simulations and machine-learned chemical shifts. By considering the combined shifts of all 1H and 13C atomic sites in the molecule, we determine the structure of the amorphous form by identifying an ensemble of local molecular environments that are in agreement with experiment. We then extract preferred conformations and intermolecular interactions in the amorphous sample, and analyze the structure in terms of the hydrogen bonding and conformational factors that stabilize the amorphous form of the drug.
DOI: 10.24435/materialscloud:86-cq
title: Dynamic crystal rocking of nickel-based single crystal superalloy during the epitaxial growth of the additive manufacturing process

description: The understanding of dynamic process of epitaxial microstructure forming in laser additive manufacturing is of vital importance for achieving products with single crystalline texture. Here, we perform in-situ, real-time synchrotron Laue diffraction experiments to capture the microstructural evolution of nickel-based single-crystal superalloys during rapid laser remelting process. In-situ synchrotron radiation Laue diffraction characterizes the crystal rotation behavior and stray grains formation process. With complementary thermo-mechanical coupled finite element simulation and molecular dynamics simulation, we identify that the crystal rotation is governed by the localized heating/cooling heterogeneity induced deformation gradient, and that the subgrains rotation caused by rapid dislocation movement and complex stress field could be the major mechanism in the generation of granular stray grains at the bottom of the melt pool.
DOI: 10.24435/materialscloud:re-dk
title: Dynamic crystal rocking of nickel-based single crystal superalloy during the epitaxial growth of the additive manufacturing process

description: The understanding of dynamic process of epitaxial microstructure forming in laser additive manufacturing is of vital importance for achieving products with single crystalline texture. Here, we perform in-situ, real-time synchrotron Laue diffraction experiments to capture the microstructural evolution of nickel-based single-crystal superalloys during rapid laser remelting process. In-situ synchrotron radiation Laue diffraction characterizes the crystal rotation behavior and stray grains formation process. With complementary thermo-mechanical coupled finite element simulation and molecular dynamics simulation, we identify that the crystal rotation is governed by the localized heating/cooling heterogeneity induced deformation gradient, and that the subgrains rotation caused by rapid dislocation movement and complex stress field could be the major mechanism in the generation of granular stray grains at the bottom of the melt pool.
DOI: 10.24435/materialscloud:b8-2r
title: High-throughput thiophene adsorption calculations on bimetallic surfaces

description: We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso.  In total 1131 different surfaces were explored resulting in 2235 total calculations.  Slabs were built from 37 different possible elements in the stoichiometry of A3B, Ll2 structures.  The 37 single element slabs, A1 structures, were included as well.  Slabs were cleaved in the (100) direction.  Two hollow adsorption sites were chosen to be explored over bimetallic surfaces and one hollow configuration for the single metal surfaces.   Bader charge analysis files are also presented.
DOI: 10.24435/materialscloud:vz-83
title: High-throughput thiophene adsorption calculations on bimetallic surfaces

description: We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso.  In total 1131 different surfaces were explored resulting in 2235 total calculations.  Slabs were built from 37 different possible elements in the stoichiometry of A3B, Ll2 structures.  The 37 single element slabs, A1 structures, were included as well.  Slabs were cleaved in the (100) direction.  Two hollow adsorption sites were chosen to be explored over bimetallic surfaces and one hollow configuration for the single metal surfaces.   Bader charge analysis files are also presented.
DOI: 10.24435/materialscloud:13-sa
title: In silico study on probing atomistic insight into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals

description: Hydroxyapatite (HA, Ca10PO4(OH)2) is a widely explored material in the experimental domain of biomaterials science, because of its resemblance with natural bone minerals. Specifically, in the bioceramic community, HA doped with multivalent cations (e.g., Mg+2, Fe+2, Sr+2, etc.) has been extensively investigated in the last few decades. Experimental research largely established the critical role of dopant content on the changes in mechanical and biocompatibility properties. The plethora of experimental measurements of mechanical response on doped HA is based on compression or indentation testing of polycrystalline materials. Such measurements, as well as computational predictions of me,  on single crystalline (doped) HA are scarce. On that premise, the present study aims to build atomistic models of Fe2+-doped HA, a model system, with varying Fe content (10, 20, 30, and 40 mol%) and to explore their uniaxial tensile response by means of molecular dynamics (MD) simulation, together with the calculation of IR spectrum. In the equilibrated unit cell structures, Ca(1) sites were found to be energetically favourable for Fe2+ substitution. The local distribution of Fe2+ ions significantly affect the atomic partial charge distribution and chemical symmetry surrounding the functional groups. These signatures are reflected in the significant decrease in the intensity of IR peaks and are found in the Fe-doped HA, together with peak splitting because of the symmetry change in the crystal structure. Another important objective of this work is to computationally predict the mechanical response of doped HA in their single crystal format. An interesting observation is that the elastic anisotropy of undoped HA was not compromised with Fe-doping. Tensile strength (TS) is systematically reduced in doped HA with Fe+2 dopant content and a decrease in TS with temperature can be attributed to the increased thermal agitation of atoms at elevated temperatures. The physics of the tensile response was rationalized in terms of the strain dependent changes in covalent/ionic framework (Ca-P distance, P-O bond strain, O-P-O angular strain, O-H bond distance). Further, the dynamic changes in covalent bond network were energetically analyzed by calculating the changes in O-H and P-O bond vibrational energy. Summarizing, the current work develops our foundational understanding of the atomistic phenomena involved in the phase stability and tensile response of Fe-doped HA single crystals.
DOI: 10.24435/materialscloud:3g-ae
title: In silico study on probing atomistic insight into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals

description: Hydroxyapatite (HA, Ca10PO4(OH)2) is a widely explored material in the experimental domain of biomaterials science, because of its resemblance with natural bone minerals. Specifically, in the bioceramic community, HA doped with multivalent cations (e.g., Mg+2, Fe+2, Sr+2, etc.) has been extensively investigated in the last few decades. Experimental research largely established the critical role of dopant content on the changes in mechanical and biocompatibility properties. The plethora of experimental measurements of mechanical response on doped HA is based on compression or indentation testing of polycrystalline materials. Such measurements, as well as computational predictions of me,  on single crystalline (doped) HA are scarce. On that premise, the present study aims to build atomistic models of Fe2+-doped HA, a model system, with varying Fe content (10, 20, 30, and 40 mol%) and to explore their uniaxial tensile response by means of molecular dynamics (MD) simulation, together with the calculation of IR spectrum. In the equilibrated unit cell structures, Ca(1) sites were found to be energetically favourable for Fe2+ substitution. The local distribution of Fe2+ ions significantly affect the atomic partial charge distribution and chemical symmetry surrounding the functional groups. These signatures are reflected in the significant decrease in the intensity of IR peaks and are found in the Fe-doped HA, together with peak splitting because of the symmetry change in the crystal structure. Another important objective of this work is to computationally predict the mechanical response of doped HA in their single crystal format. An interesting observation is that the elastic anisotropy of undoped HA was not compromised with Fe-doping. Tensile strength (TS) is systematically reduced in doped HA with Fe+2 dopant content and a decrease in TS with temperature can be attributed to the increased thermal agitation of atoms at elevated temperatures. The physics of the tensile response was rationalized in terms of the strain dependent changes in covalent/ionic framework (Ca-P distance, P-O bond strain, O-P-O angular strain, O-H bond distance). Further, the dynamic changes in covalent bond network were energetically analyzed by calculating the changes in O-H and P-O bond vibrational energy. Summarizing, the current work develops our foundational understanding of the atomistic phenomena involved in the phase stability and tensile response of Fe-doped HA single crystals.