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At least 1,459 records · Page 81

A Machine Learning Framework for Predicting Microphysical Properties of Ice Crystals From Cloud Particle Imagery

The microphysical properties of ice crystals are important because they significantly alter the radiative properties and spatiotemporal distributions of clouds, which in turn strongly affect Earth's climate. However, it is challenging to measure key properties of ice crystals, such as mass or morphological features. Here, we present a proof-of-concept framework for predicting three-dimensional (3D) microphysical properties of ice crystals from in situ two-dimensional (2D) imagery. First, we computationally generated synthetic ice crystals using 3D modeling software along with geometric parameters estimated from the 2021 Ice Cryo-Encapsulation Balloon (ICEBall) field campaign. Then, we used synthetic crystals to train machine learning (ML) models to predict effective density ($ρ_e$), effective surface area ($A_e$), and number of bullets ($N_b$) from synthetic rosette imagery. On unseen synthetic images, our ML models accurately predicted ice crystal properties. ResNet-18 performed best, achieving $R^2$ values of 0.99 and 0.98 for $ρ_e$ and $A_e$, respectively, and MAE of 0.10 for mathematical equation in single view tasks. Stereo view ResNet-18 further reduced RMSE by 40% for $ρ_e$ and $A_e$ and reduced MAE by 0.08 for $N_b$. This work provides a novel ML-driven framework for estimating ice microphysical properties from in situ imagery, which will allow for downstream constraints on microphysical parameterizations, such as the mass-size relationship.

Ko, J. [Columbia Univ., New York, NY (United State↗

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; x=1, 2, 3; y=0, 1, 2, 5; z=0, 1, 2 and n=3, 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microphysical properties of atmospheric soot and organic particles: measurements, modeling, and impacts

Atmospheric soot and organic particles from fossil fuel combustion and biomass burning modify Earth’s climate through their interactions with solar radiation and through modifications of cloud properties by acting as cloud condensation nuclei and ice nucleating particles. Recent advancements in understanding their individual properties and microscopic composition have led to heightened interest in their microphysical properties. This review article provides an overview of current advanced microscopic measurements and offers insights into future avenues for studying microphysical properties of these particles. To quantify soot morphology and ageing, fractal dimension ( D f ) is a commonly employed quantitative metric which allows to characterize morphologies of soot aggregates and their modifications in relation to ageing factors like internal mixing state, core-shell structures, phase, and composition heterogeneity. Models have been developed to incorporate D f and mixing diversity metrics of aged soot particles, enabling quantitative assessment of their optical absorption and radiative forcing effects. The microphysical properties of soot and organic particles are complex and they are influenced by particle sources, ageing process, and meteorological conditions. Furthermore, soluble organic particles exhibit diverse forms and can engage in liquid–liquid phase separation with sulfate and nitrate components. Primary carbonaceous particles such as tar balls and soot warrant further attention due to their strong light absorbing properties, presence of toxic organic constituents, and small size, which can impact human health. Future research needs include both atmospheric measurements and modeling approaches, focusing on changes in the mixing structures of soot and organic particle ensembles, their effects on climate dynamics and human health.

54 ENVIRONMENTAL SCIENCES↗

Designing interchain and intrachain properties of conjugated polymers for latent optical information encoding

Building molecular-design insights for controlling both the intrachain and the interchain properties of conjugated polymers (CPs) is essential to determine their characteristics and to optimize their performance in applications. However, most CP designs have focused on the conjugated main chain to control the intrachain properties, while the design of side chains is usually used to render CPs soluble, even though the side chains critically affect the interchain packing. Here, we present a straightforward and effective design strategy for modifying the optical and electrochemical properties of diketopyrrolopyrrole-based CPs by controlling both the intrachain and interchain properties in a single system. The synthesized polymers, P1, P2 and P3, show almost identical optical absorption spectra in solution, manifesting essentially the same intrachain properties of the three CPs having restricted effective conjugation along the main chain. However, the absorption spectra of CP films are gradually tuned by controlling the interchain packing through the side-chain design. Here, based on the tailored optical properties, we demonstrate the encoding of latent optical information utilizing the CPs as security inks on a silica substrate, which reveals and conceals hidden information upon the reversible aggregation/deaggregation of CPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Curiosity driven exploration to optimize structure–property learning in microscopy

Rapidly determining structure–property correlations in materials is an important challenge in better understanding fundamental mechanisms and greatly assists in materials design. In microscopy, imaging data provides a direct measurement of the local structure, while spectroscopic measurements provide relevant functional property information. Deep kernel active learning approaches have been utilized to rapidly map local structure to functional properties in microscopy experiments, but are computationally expensive for multi-dimensional and correlated output spaces. Here, we present an alternative lightweight curiosity algorithm which actively samples regions with unexplored structure–property relations, utilizing a deep-learning based surrogate model for error prediction. We show that the algorithm outperforms random sampling for predicting properties from structures, and provides a convenient tool for efficient mapping of structure–property relationships in materials science.

36 MATERIALS SCIENCE↗

Enhanced magnetic and optical properties of Y 3 Fe 5 O 12 (YIG) films with Au nanoinclusions

Y 3 Fe 5 O 12 (YIG) thin films are well known for their ferrimagnetic insulating property and low Gilbert damping coefficient (α), allowing them to be used for various spintronic applications and as magneto-optical isolators for photonic devices. Instead of doping, incorporation of plasmonic metals as nanoinclusions could be a promising route for improved magneto-optical coupling properties. In this work, YIG–Au nanocomposites have been deposited with ferrimagnetic insulating YIG as the matrix and Au nanoinclusions which introduce plasmonic absorption, optical anisotropy, and hyperbolic properties. Films with varying Au nanoinclusion densities have been processed and annealed to compare with the as-deposited ones. The films that had low Au nanoinclusion density and were annealed presented a lower magnetic damping coefficient of 2.84 × 10 −4 than the pure YIG film (9.66 × 10 −4 ). The as-deposited film with the highest Au density shows the strongest hyperbolic properties among all samples. These results demonstrate that both magnetic damping and optical properties can be tuned through deposition conditions in YIG–Au nanocomposite thin films, allowing for a balance of both properties. This YIG–Au nanocomposite system presents promising potential in next-generation opto-spintronic devices.

Quigley, Lizabeth [Purdue Univ., West Lafayette, I↗

Interplay between chemical state, electric properties, and ferromagnetism in Fe-doped ZnO films

Valence state of Fe ions plays an important role in the physical properties of Fe doped ZnO films. Here, a series of Zn{sub 1-x}Fe{sub x}O films with different Fe concentrations (x = 0, 2.3, 5.4, 7.1, and 9.3 at. %) were prepared to investigate their structural, piezoelectric, ferroelectric, bipolar resistive switching properties, and electrical-control of ferromagnetism at room temperature. The structure characterizations indicate that the chemical state of Fe ions substituting Zn{sup 2+} site changes from Fe{sup 3+} to Fe{sup 2+} with the increase of Fe dopant concentration. We found enhanced piezoelectric and ferroelectric properties in Zn{sub 0.977}Fe{sub 0.023}O films with more Fe{sup 3+} due to the smaller Fe{sup 3+} ionic size in comparison with Zn{sup 2+} while the increase of Fe{sup 2+} concentration by a larger amount of Fe dopant results in the worse ferroelectric and piezoelectric performance. All Pt/Zn{sub 1-x}Fe{sub x}O/Pt devices show bipolar resistive switching properties. Especially, devices with lower Fe dopant concentration exhibit better endurance properties due to their higher crystalline quality. The variation of oxygen vacancies during resistive switching provides an opportunity to tune ferromagnetism of Fe-doped ZnO films, giving rise to the integration of charge and spin into a simple Pt/Zn{sub 1-x}Fe{sub x}O/Pt devices. The multifunctional properties of Fe-doped ZnO films are promising for communication systems and information storage devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Full Potential- Linear Augmented Plane Wave (FP-LAPW) method has been employed to study the electronic, magnetic, elastic and thermal properties of Fe-doped Zirconium nitride. In this work, Fe-atoms were doped into the super cell of ZrN in doping concentrations of 12.5%, 25% and 37.5% to replace Zr atoms. Electronic properties such as band structure and DOS were plotted and compared for the doped compounds. Charge density contours were plotted for all the doped compounds. The non-magnetic ZrN doped in different Fe concentrations were found to be ferromagnetic. Magnetic moments have been calculated and compared. Elastic properties have been studied and compared with electronic properties. Appearance of magnetic ordering and its influence with the elastic properties have been reported. Impact of 3d states of Fe in DOS plot on the elastic nature of the compounds has been highlighted. Thermal properties such as Debye temperature and molar heat capacities at low temperature have been determined. Debye temperature is found to decrease with higher doping concentrations. Molar heat capacities are found to increase with higher concentrations of Fe atoms.

36 MATERIALS SCIENCE↗

Characterization of temperature-dependent optical material properties of polymer powders

In former works, the optical material properties of different polymer powders used for Laser Beam Melting (LBM) at room temperature have been analyzed. With a measurement setup using two integration spheres, it was shown that the optical material properties of polymer powders differ significantly due to multiple reflections within the powder compared to solid bodies of the same material. Additionally, the absorption behavior of the single particles shows an important influence on the overall optical material properties, especially the reflectance of the powder bed. Now the setup is modified to allow measurements at higher temperatures. Because crystalline areas of semi-crystalline thermoplastics are mainly responsible for the absorption of the laser radiation, the influence of the temperature increase on the overall optical material properties is analyzed. As material, conventional polyamide 12 and polypropylene as new polymer powder material, is used. By comparing results at room temperature and at higher temperatures towards the melting point, the temperature-dependent optical material properties and their influence on the beam-matter interaction during the process are discussed. It is shown that the phase transition during melting leads to significant changes of the optical material properties of the analyzed powders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Variation in the electrical properties of ion beam irradiated cadmium selenate nanowires

The key feature of nanowires consists in the pronounced change in properties induced by the low dimensionality and high surface to volume ratio. The study of electrical transport properties of nanowires is important for electronic device applications. Energetic ions create changes, which may be structural or chemical, in a material along their track and these changes might alter the material’s properties. The demand of the modern technology is to understand the effect of radiation on the different properties of the material for its further applications. The present study is on the high-energy Nickel ion beam (160 MeV Ni{sup +12}) induced modifications in the electrical and structural properties of the cadmium selenate nanowires. An enhancement in the electrical conductivity of irradiated wires was observed as the ion fluence was increased especially in the forward I–V characteristics. The creation of defects by ion irradiation and the synergy of the ions during their passage in the sample with the intrinsic charge carriers may be responsible for the variation in the transport properties of the irradiated nanowires.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. We focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Impact of hydrogenation on the stability and mechanical properties of amorphous boron nitride

Abstract Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron nitride (aBN) films have a very low dielectric constant, high density (above 2.1 g cm −3 ), high thermal stability, and mechanical properties. The excellent properties of aBN derive from the nature and degree of disorder, which can be controlled at fabrication, allowing tuning of the physical properties for desired applications. Here, we report an improvement in the stability and mechanical properties of aBN upon hydrogen doping. With the introduction of a Gaussian approximation potential for atomistic simulations, we investigate the changing morphology of aBN with varying H doping concentrations. We found that for 8 at% of H doping, the concentration ofsp 3 -hybridized atoms reaches to a maximum which leads to an improvement of thermal stability and mechanical properties by 20%. These results will be a guideline for experimentalists and process engineers to tune the growth conditions of aBN films for numerous applications.

Materials Science↗

Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems *

Abstract We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio density functional theory (DFT) dataset for iron-platinum with a fixed body centered tetragonal lattice structure and fixed volume to simultaneously predict the mixing enthalpy (a global feature of the system), the atomic charge transfer, and the atomic magnetic moment across configurations that span the entire compositional range. By taking advantage of underlying physical correlations between material properties, multi-task learning (MTL) with HydraGNN provides effective training even with modest amounts of data. Moreover, this is achieved with just one architecture instead of three, as required by single-task learning (STL). The first convolutional layers of the HydraGNN architecture are shared by all learning tasks and extract features common to all material properties. The following layers discriminate the features of the different properties, the results of which are fed to the separate heads of the final layer to produce predictions. Numerical results show that HydraGNN effectively captures the relation between the configurational entropy and the material properties over the entire compositional range. Overall, the accuracy of simultaneous MTL predictions is comparable to the accuracy of the STL predictions. In addition, the computational cost of training HydraGNN for MTL is much lower than the original DFT calculations and also lower than training separate STL models for each property.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the relation of host properties and environment of AGN galaxies across the standard optical diagnostic diagram

ABSTRACT We study the host properties and environment of active galactic nuclei (AGNs) galaxies, taken from SDSS-DR12, across the [O iii]/H β versus [N ii]/H α diagnostic diagram. We select AGN subsamples defined as parallel and perpendicular to the star-forming locus on the BPT diagram based on the Kauffmann et al. and Schawinski et al. criteria. For parallel subsamples we find that AGN host properties exhibit a morphological evolution as they become more distant to the star-forming sequence. The local density environment shows a more evident morphology–density relationship for subsamples mainly formed by Composite and Spiral galaxies than those containing LINERs and Seyferts, where the AGN emission is the dominant source. We also analyse the properties of the five closest AGN neighbours observing no significant differences in the environment, although the AGN host properties of every subsample have noticeable variations. The AGNs belonging to perpendicular subsamples show clear differences on their host properties from left top to right bottom on the diagram. However, the analysis of the local density environment do not reflect strong dependency with the host AGN properties. This result is reinforced by the characteristics of the AGN neighbouring galaxies. These findings suggest that mixed AGN/star-forming galaxies present environmental features more similar to that of non-active galaxies. However, as AGNs at the centre of the more evolved galaxies become the dominant source, the environment tends to provide suitable conditions for the central black hole feeding with an increasing content of gas and likelihood of a higher merger rate.

79 ASTRONOMY AND ASTROPHYSICS↗

Unified first-principles theory of thermal properties of insulators

The conventional first-principles theory for the thermal and thermodynamic properties of insulators is based on the perturbative treatment of the anharmonicity of crystal bonds. While this theory has been a successful predictive tool for strongly bonded solids such as diamond and silicon, here we show that it fails dramatically for strongly anharmonic (weakly bonded) materials, and that the conventional quasiparticle picture breaks down at relatively low temperatures. To address this failure, we present a unified first-principles theory of the thermodynamic and thermal properties of insulators that captures multiple thermal properties within the same framework across the full range of anharmonicity from strongly bonded to weakly bonded insulators. This theory features a new phonon renormalization approach derived from many-body physics that creates well-defined quasiparticles even at relatively high temperatures, and it accurately captures the effects of strongly anharmonic bonds on phonons and thermal transport. Using a prototypical strongly anharmonic material, sodium chloride (NaCl), as an example, we demonstrate that our new first-principles framework simultaneously captures the apparently contradictory experimental observations of large thermal expansion and low thermal conductivity of NaCl on the one hand, and anomalously weak temperature dependence of phonon modes on the other, while the conventional theory fails in all three cases. Here we demonstrate that four-phonon scattering due to higher-order anharmonicity significantly lowers the thermal conductivity of NaCl and is required for a proper comparison to experiment. Furthermore, we show that our renormalization framework, along with four-phonon scattering, also successfully predicts the measured phonon frequencies and thermal properties of a weakly anharmonic material, diamond, indicating universal applicability for thermal properties of insulators. Our work gives new insights into the physics of heat flow in solids, and presents a computationally efficient and rigorous framework that captures the thermal and thermodynamic properties of both weakly and strongly bonded insulators simultaneously.

36 MATERIALS SCIENCE↗

Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates

Calcium silicate hydrate (C–S–H) is the most important phase of hydrated cement gel which is the key material in construction industry. It is well accepted that hardened cement paste consists of either poorly crystalline or completely disordered phases. Although a myriad of speculative atomistic models of disordered C–S–H have been proposed, the fundamental basis of structure–property relationships remain elusive. This study focuses upon the correlations between mechanical properties and electronic structure based on well‐defined quantum mechanical parameters. We use 20 CSH minerals with known structure to gain fundamental understanding of structure–property relationship. The results indicate Si–O bond order density, which represents the cumulative bond strength of SiO bonds, has no direct correlation with bulk mechanical properties which is counterintuitive and against conventional wisdom. The variations are determined more precisely by the overall atomic and electronic structure dictated by bond order density of the Ca–O and hydrogen bonds ( HB ). Most importantly, there is a multifaceted balance between different types of interatomic bonds including the HB s in controlling mechanical properties. HB s categorized in relation to next nearest neighbor ( NNN ) enable us to identify specific types of HB s that are prevalent in CSH . In certain crystals such as suolunite, the HB network is organized in such a unique way that enhances its mechanical properties. The approach and findings presented in this paper points to a broad roadmap for the developing next‐generation cements.

Dharmawardhana, Chamila↗

Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1)

The amorphous silica (a‐SiO 2 ) and germania (a‐GeO 2 ) have a wide range of applications in glass industry. Based on a previously constructed near‐perfect continuous random network model with 1296 atoms and periodic boundary conditions, we extend our study to amorphous Si 1− x G e x O 2 models of homogeneous random substitution of Si by Ge with x ranging from 0 to 1. We have calculated the structural, electronic, mechanical, and optical properties for the series by using the first‐principles density functional theory methods. The x ‐dependence of the variations in the properties is analyzed and critically compared with available experimental data. The mass density, volume, total bond order density, bulk mechanical properties, and refractive index are found to vary linearly as a function of x . For x = 0.5, we have also constructed six different kinds of particle immersion models to test the effect of inclusion of spherical particles of one glass of different sizes in the medium of the other glass on their physical properties. It is shown that particle sizes do affect the properties of particle immersion. Our calculations provide deep insight on the properties of mixture and nanocomposites of a‐SiO 2 and a‐GeO 2 glasses.

Baral, Khagendra↗

A recyclable self-healing composite with advanced sensing property

Polymer-based composites frequently encounter damage, often lurking beneath the surface and proving challenges to their early detection and repair. While material-based sensors show promise for encoding self-sensing properties within these composites, their in situ healing and reprocessability remain significant challenges. Therefore, the overarching goal of this study is the creation of a reprocessable polymeric composite encoded with self-healing attributes and the ability to autonomously sense damage. At the core of this innovation are vitrimers, a polymeric material characterized by a covalently adaptive dynamic network responsive to external factors such as heat. They combine thermoset-like resilience with thermoplastic-like flowability on demand under external stimuli. We nanoengineer a polyester-based vitrimeric polymer by incorporating piezoresistive carbon nanotubes (CNTs) as reinforcing elements that not only enhance its mechanical strength but also create a percolation network within the composite, thereby enabling piezoresistive self-sensing properties, all the while preserving the intrinsic self-healing capabilities offered by the vitrimeric matrix. The fabrication process of the composite involves a solvent-free in situ polymerization method that combines epoxy and anhydride-containing monomers with ~ 0.1 wt.% of CNTs. Once it was established that the introduction of CNTs into the polymeric matrix did not compromise the mechanical properties of the composite, their strain-sensing properties were characterized by applying cyclic loading while measuring their electrical resistance. Strikingly, CNT-enhanced vitrimer composite consistently retains its mechanical and sensing properties through repeated cycles of reshaping and reprocessing, underscoring its potential as a robust distributed strain sensor. This polyester-based vitrimeric composite is also easily recyclable without harsh chemical treatments. Preliminary findings from this study conclusively demonstrate that the bulk composite boasts both self-sensing capabilities and in situ detect healing properties, charting a promising course towards the development of a mechanically resilient multifunctional composite that seamlessly integrates selfsensing and healing capabilities.

Rohewal, Sargun Singh↗