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All sources NASA NTRS DOE OSTI

NASA NTRS2006

Metallurgical Mechanisms Controlling Mechanical Properties of Aluminum Alloy 2219 Produced By Electron Beam Freeform Fabrication

The electron beam freeform fabrication (EBF3) layer-additive manufacturing process has been developed to directly fabricate complex geometry components. EBF3 introduces metal wire into a molten pool created on the surface of a substrate by a focused electron beam. Part geometry is achieved by translating the substrate with respect to the beam to build the part one layer at a time. Tensile properties have been demonstrated for electron beam deposited aluminum and titanium alloys that are comparable to wrought products, although the microstructures of the deposits exhibit features more typical of cast material. Understanding the metallurgical mechanisms controlling mechanical properties is essential to maximizing application of the EBF3 process. In the current study, mechanical properties and resulting microstructures were examined for aluminum alloy 2219 fabricated over a range of EBF3 process variables. Material performance was evaluated based on tensile properties and results were compared with properties of Al 2219 wrought products. Unique microstructures were observed within the deposited layers and at interlayer boundaries, which varied within the deposit height due to microstructural evolution associated with the complex thermal history experienced during subsequent layer deposition. Microstructures exhibited irregularly shaped grains, typically with interior dendritic structures, which were described based on overall grain size, morphology, distribution, and dendrite spacing, and were correlated with deposition parameters. Fracture features were compared with microstructural elements to define fracture paths and aid in definition of basic processing-microstructure-property correlations.

Domack, Marcia S.↗

NASA NTRS2010

Physics of Life: A Model for Non-Newtonian Properties of Living Systems

This innovation proposes the reconciliation of the evolution of life with the second law of thermodynamics via the introduction of the First Principle for modeling behavior of living systems. The structure of the model is quantum-inspired: it acquires the topology of the Madelung equation in which the quantum potential is replaced with the information potential. As a result, the model captures the most fundamental property of life: the progressive evolution; i.e. the ability to evolve from disorder to order without any external interference. The mathematical structure of the model can be obtained from the Newtonian equations of motion (representing the motor dynamics) coupled with the corresponding Liouville equation (representing the mental dynamics) via information forces. All these specific non-Newtonian properties equip the model with the levels of complexity that matches the complexity of life, and that makes the model applicable for description of behaviors of ecological, social, and economical systems. Rather than addressing the six aspects of life (organization, metabolism, growth, adaptation, response to stimuli, and reproduction), this work focuses only on biosignature ; i.e. the mechanical invariants of life, and in particular, the geometry and kinematics of behavior of living things. Living things obey the First Principles of Newtonian mechanics. One main objective of this model is to extend the First Principles of classical physics to include phenomenological behavior on living systems; to develop a new mathematical formalism within the framework of classical dynamics that would allow one to capture the specific properties of natural or artificial living systems such as formation of the collective mind based upon abstract images of the selves and non-selves; exploitation of this collective mind for communications and predictions of future expected characteristics of evolution; and for making decisions and implementing the corresponding corrections if the expected scenario is different from the originally planned one. This approach postulates that even a primitive living species possesses additional, non-Newtonian properties that are not included in the laws of Newtonian or statistical mechanics. These properties follow from a privileged ability of living systems to possess a self-image (a concept introduced in psychology) and to interact with it. The proposed mathematical system is based on the coupling of the classical dynamical system representing the motor dynamics with the corresponding Liouville equation describing the evolution of initial uncertainties in terms of the probability density and representing the mental dynamics. The coupling is implemented by the information-based supervising forces that can be associated with self-awareness. These forces fundamentally change the pattern of the probability evolution, and therefore, lead to a major departure of the behavior of living systems from the patterns of both Newtonian and statistical mechanics. This innovation is meant to capture the signature of life based only on observable behavior, not on any biochemistry. This will not prevent the use of this model for developing artificial living systems, as well as for studying some general properties of behavior of natural, living systems.

Zak, Michail↗

NASA NTRS2011

Non-Contact Thermal Properties Measurement with Low-Power Laser and IR Camera System

As shown by the Phoenix Mars Lander's Thermal and Electrical Conductivity Probe (TECP), contact measurements of thermal conductivity and diffusivity (using a modified flux-plate or line-source heat-pulse method) are constrained by a number of factors. Robotic resources must be used to place the probe, making them unavailable for other operations for the duration of the measurement. The range of placement is also limited by mobility, particularly in the case of a lander. Placement is also subject to irregularities in contact quality, resulting in non-repeatable heat transfer to the material under test. Most important from a scientific perspective, the varieties of materials which can be measured are limited to unconsolidated or weakly-cohesive regolith materials, rocks, and ices being too hard for nominal insertion strengths. Accurately measuring thermal properties in the laboratory requires significant experimental finesse, involving sample preparation, controlled and repeatable procedures, and, practically, instrumentation much more voluminous than the sample being tested (heater plates, insulation, temperature sensors). Remote measurements (infrared images from orbiting spacecraft) can reveal composite properties like thermal inertia, but suffer both from a large footprint (low spatial resolution) and convolution of the thermal properties of a potentially layered medium. In situ measurement techniques (the Phoenix TECP is the only robotic measurement of thermal properties to date) suffer from problems of placement range, placement quality, occupation of robotic resources, and the ability to only measure materials of low mechanical strength. A spacecraft needs the ability to perform a non-contact thermal properties measurement in situ. Essential components include low power consumption, leveraging of existing or highly-developed flight technologies, and mechanical simplicity. This new in situ method, by virtue of its being non-contact, bypasses all of these problems. The use of photons to both excite and measure the thermal response of any surface material to a high resolution (estimated footprint = 10 square centimeters) is a generational leap in physical properties measurements. The proposed method consists of spot-heating the surface of a material with a low (less than 1 W) power laser. This produces a moderate (5-10 K) temperature increase in the material.

Hudson, Troy L.↗

NASA NTRS2005

Ferrocene Containing Copolymers with Improved Electrostatic Dissipation Properties for Advanced Applications

Electrostatic dissipative polymers are used for a variety of functions. Typical methods utilized to transform electrically insulating polymers into either charge dissipative or conductive materials involve incorporating a conductive filler, conductive polymer, oxidizing the surface using plasma, or incorporating surfactants that act as surface wetting agents. Another approach is to synthesize a block copolymer that is expected to result in better electrical properties with minimal impacts to physical, fire, and thermal properties. One such block that can be added into the main chain of polymers is a diol terminated ferrocene oligomer, which is expected to impart electrostatic dissipative properties into the host polymer while concurrently improving the overall fire properties. Previous work with polyurethanes incorporating a ferrocene oligomer into the main chain resulted in much improved fire retardancy. In dealing with electrostatic dissipative materials the important questions are: how easily does the material charge and how quickly can the charge move to ground. One normally describes the materials conductivity, but conductivity only measures the fastest path for an electron not the slowest path. The slowest path is the one of interest, since it is left on the surface and thus can cause discharges. In order to assess ease of charging and decay times corona charge dissipation measurements can accurately assess these properties by introducing a charge on the surface of the material then measuring the surface voltage and the amount of charge deposited. The charge decay curve then will give an indication of a materials electrostatic dissipation properties. Normally, triboelectric testing can be performed, but results vary. Corona charge dissipation results are more repeatable.

Smith, T. M.↗

NASA NTRS2011

Increased Mechanical Properties Through the Addition of Zr to GRCop-84

GRCop-84 (Cu-8 at.% Cr-4 at.% Nb) has shown exceptional mechanical properties above 932 F (773 K). However, its properties below 932 F (773 K) are inferior to precipitation strengthened alloys such as Cu-Cr, Cu-Zr and Cu-Cr-Zr when they are in the fully aged, hard-drawn condition. It has been noted that the addition of small amounts of Zr, typically 0.1 wt.% to 0.5 wt.%, can greatly enhance the mechanical properties of copper-based alloys. Limited testing was conducted upon GRCop-84 with an addition of 0.4 wt.% Zr to determine its tensile, creep and low cycle fatigue (LCF) properties. Very large increases in strength (up to 68%) and ductility (up to 123%) were observed at both room temperature and 932 F (773 K). Creep properties at 932 F (773 K) demonstrated more than an order of magnitude decrease in the creep rate relative to unmodified GRCop-84 with a corresponding order of magnitude increase in creep life. Limited LCF testing showed that the modified alloy had a comparable LCF life at room temperature, but it was capable of sustaining a much higher load. While more testing and composition optimization are required, the addition of Zr to GRCop-84 has shown clear benefits to mechanical properties.

Ellis, David L.↗

NASA NTRS2012

A Statistics-Based Material Property Analysis to Support TPS Characterization

Accurate characterization of entry capsule heat shield material properties is a critical component in modeling and simulating Thermal Protection System (TPS) response in a prescribed aerothermal environment. The thermal decomposition of the TPS material during the pyrolysis and charring processes is poorly characterized and typically results in large uncertainties in material properties as inputs for ablation models. These material property uncertainties contribute to large design margins on flight systems and cloud re- construction efforts for data collected during flight and ground testing, making revision to existing models for entry systems more challenging. The analysis presented in this work quantifies how material property uncertainties propagate through an ablation model and guides an experimental test regimen aimed at reducing these uncertainties and characterizing the dependencies between properties in the virgin and charred states for a Phenolic Impregnated Carbon Ablator (PICA) based TPS. A sensitivity analysis identifies how the high-fidelity model behaves in the expected flight environment, while a Monte Carlo based uncertainty propagation strategy is used to quantify the expected spread in the in-depth temperature response of the TPS. An examination of how perturbations to the input probability density functions affect output temperature statistics is accomplished using a Kriging response surface of the high-fidelity model. Simulations are based on capsule configuration and aerothermal environments expected during the Mars Science Laboratory (MSL) entry sequence. We identify and rank primary sources of uncertainty from material properties in a flight-relevant environment, show the dependence on spatial orientation and in-depth location on those uncertainty contributors, and quantify how sensitive the expected results are.

Copeland, Sean R.↗

NASA NTRS2015

Analytic Thermoelectric Couple Modeling: Variable Material Properties and Transient Operation

To gain a deeper understanding of the operation of a thermoelectric couple a set of analytic solutions have been derived for a variable material property couple and a transient couple. Using an analytic approach, as opposed to commonly used numerical techniques, results in a set of useful design guidelines. These guidelines can serve as useful starting conditions for further numerical studies, or can serve as design rules for lab built couples. The analytic modeling considers two cases and accounts for 1) material properties which vary with temperature and 2) transient operation of a couple. The variable material property case was handled by means of an asymptotic expansion, which allows for insight into the influence of temperature dependence on different material properties. The variable property work demonstrated the important fact that materials with identical average Figure of Merits can lead to different conversion efficiencies due to temperature dependence of the properties. The transient couple was investigated through a Greens function approach; several transient boundary conditions were investigated. The transient work introduces several new design considerations which are not captured by the classic steady state analysis. The work helps to assist in designing couples for optimal performance, and also helps assist in material selection.

Seebeck Effect↗

NASA NTRS2015

Spacecraft Charging Sensitivity to Material Properties

Evaluating spacecraft charging behavior of a vehicle in the space environment requires knowledge of the material properties relevant to the charging process. Implementing surface and internal charging models requires a user to specify a number of material electrical properties including electrical resistivity parameters (dark and radiation induced), dielectric constant, secondary electron yields, photoemission yields, and breakdown strength in order to correctly evaluate the electric discharge threat posed by the increasing electric fields generated by the accumulating charge density. In addition, bulk material mass density and/or chemical composition must be known in order to analyze radiation shielding properties when evaluating internal charging. We will first describe the physics of spacecraft charging and show how uncertainties in material properties propagate through spacecraft charging algorithms to impact the results obtained from charging models. We then provide examples using spacecraft charging codes to demonstrate their sensitivity to material properties. The goal of this presentation is to emphasize the importance in having good information on relevant material properties in order to best characterize on orbit charging threats.

Minow, Joseph I.↗

NASA NTRS2016

Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties

Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.

Materials Science↗

NASA NTRS2011

End-of-Life Optical Property Predictions of White Conductive Thermal Control Coatings through Analysis of On-Orbit and Ground Based Testing Data

New system requirements pertaining to thermal optical properties and coating electrical properties are commonly specified on non-low earth orbit missions. An increasing number of projects are specifying coatings with a surface resistivity of less than lE-9 ohm/square to mitigate electrostatic charge buildup events over a range of operational temperatures. There are a limited number of coatings that. meet these electrical property requirements while having flight derived optical properties in representative environments. Goddard Space Flight Center Code 546, Contamination and Thermal Coatings Group has recently explored the variety of electrically conductive white coatings available through domestic vendors to evaluate properties to meet project requirements in a geostationary orbit. The lack of significant flight data in representative environments required the careful selection of samples in ground based tests to establish end of life thermal properties. Attention must be given to the origin and pedigree of samples used on past on-orbit experiments to insure that the present formulations for the materials are similar and will react in similar manner.

Hasegawa, Mark↗

NASA NTRS2022

Identifying Chemical Aerosol Signatures Using Optical Suborbital Observations: How Much Can Optical Properties Tell us about Aerosol Composition?

Improvements in air quality and Earth’s climate predictions require improvements of the aerosol speciation in chemical transport models, using observational constraints. Aerosol speciation (e.g., organic aerosols, black carbon, sulfate, nitrate, ammonium, dust or sea salt) is typically determined using in situ instrumentation. Continuous, routine surface network aerosol composition measurements are not uniformly widespread over the globe. Satellites, on the other hand, can provide a maximum coverage of the horizontal and vertical atmosphere but observe aerosol optical properties (and not aerosol speciation) based on remote sensing instrumentation. Combinations of satellite-derived aerosol optical properties can inform on air mass aerosol types (AMTs e.g., clean marine, dust, polluted continental). However, these AMTs are subjectively defined, might often be misclassified and are hard to relate to the critical parameters that need to be refined in models. In this paper, we derive AMTs that are more directly related to sources and hence to speciation. They are defined, characterized, and derived using simultaneous in situ gas-phase, chemical and optical instruments on the same aircraft during the Study of Emissions and Atmospheric Composition, Clouds, and Climate Coupling by Regional Surveys (SEAC4RS, US, summer of 2013). First, we prescribe well-informed AMTs that display distinct aerosol chemical and optical signatures to act as a training AMT dataset. These in situ observations reduce the errors and ambiguities in the selection of the AMT training dataset. We also investigate the relative skill of various combinations of aerosol optical properties to define AMTs and how much these optical properties can capture dominant aerosol speciation. We find distinct optical signatures for biomass burning (from agricultural or wildfires), biogenic and dust-influence AMTs. Useful aerosol optical properties to characterize these signatures are the extinction angstrom exponent (EAE), the single scattering albedo, the difference of single scattering albedo in two wavelengths, the absorption coefficient, the absorption angstrom exponent (AAE), and the real part of the refractive index (RRI). We find that all four AMTs studied when prescribed using mostly airborne in situ gas measurements, can be successfully extracted from at least three combinations of airborne in situ aerosol optical properties (e.g., EAE, AAE and RRI) over the US during SEAC4RS. However, we find that the optically based classifications for BB from agricultural fires and polluted dust include a large percentage of misclassifications that limit the usefulness of results relating to those classes. The technique and results presented in this study are suitable to develop a representative, robust and diverse source-based AMT database. This database could then be used for widespread retrievals of AMTs using existing and future remote sensing suborbital instruments/networks. Ultimately, it has the potential to provide a much broader observational aerosol data set to evaluate chemical transport and air quality models than is currently available by direct in situ measurements. This study illustrates how essential it is to explore existing airborne datasets to bridge chemical and optical signatures of different AMTs, before the implementation of future spaceborne missions (e.g., the next generation of Earth Observing System (EOS) satellites addressing Aerosol, Cloud, Convection and Precipitation (ACCP) designated observables).

Meloe S F Kacenelenbogen↗

NASA NTRSDate not supplied

Material Property Estimation in Thin Battery Components Using Guided Wave Measurement, Experimental Dispersion Curve Extraction and Finite Element Modeling

At NASA, we are investigating nondestructive evaluation (NDE) and structural health monitoring (SHM) techniques to detect precursors of thermal runaway failure in lithium metal based lithium ion batteries (LIB). The approach is centered on computational simulation models to guide inspection and aid in interpretation of results. Since lithium metal LIBs have combinations of solid and fluid-filled porous materials, obtaining accurate material properties is both challenging and critical for successful simulation of battery inspection. To this end, we investigated a multi-verification approach for material characterization of thin battery components. First, a laser Doppler vibrometer (LDV) was used to measure guided wave fields in thin (microns-thick) battery components subject to broadband excitation. The time-space wavefield data was converted to frequency-wave number data to extract guided wave dispersion curves. A data visualization and post processing graphics user interface (GUI) was developed at NASA to aid the data exploration and analysis. Due to the thinness of the samples, low frequency-thickness-product plate wave approximations allowed for the calculation of closed-form solutions for material elastic property estimation. These approximations were then verified by calculating the Lamb wave solutions using the previously obtained material properties. Finally, the estimated elastic material properties were implemented in a COMSOL simulation model, and dispersion curves were extracted from simulation results. The dispersion curves and derived material properties were then compared to the analysis results from the experimental data. These comparisons informed on the accuracy of the measured material properties and helped demonstrate the accuracy of the finite element analysis (FEA) computational models. This assessment will prove vital when we start simulating more complex multi-layer components and poroelastic media. This paper gives a brief background of the problem space, outlines the workflow for data analysis and verification, shows results from the workflow, and gives an overview of future plans for simulation of lithium metal LIB inspection.

Peter Juarez↗

NASA NTRSDate not supplied

Development of a Consistent GEOsat Cloud Property Dataset for the CERES Climate Data Record

Cloud properties are critical for understanding the Earth’s radiation budget and cloud feedbacks. At NASA Langley Research Center, the Satellite ClOud and Radiative Property retrieval System (SatCORPS) provides real-time and historical analyses of clouds derived from Geostationary satellite (GEOsat) data for weather and climate applications. For the Clouds and the Earth’s Radiant Energy System (CERES) program, the global constellation of GEOsats has been analyzed since 2000 to help characterize and account for the diurnal cycle of clouds and their radiative impacts in the CERES climate data record. Obtaining consistent cloud properties over the GEOsat data record during the CERES era is a major objective but a significant challenge considering the diversity of imaging capabilities deployed during that time. The GEOsat data analysis approach for the current CERES Edition-4 (Ed4) data products was focused on accuracy and consistency with MODIS by employing as much spectral information as possible from each satellite. However, the inconsistent use of spectral information across GEOsats led to marked discontinuities in the spatial and temporal record of cloud properties that had to be accounted for post facto in downstream CERES processing. This paper reports progress in developing a new GEOsat analysis system for the next CERES edition (Ed5) that has potential to improve cross-platform consistency and continuity. In this approach, the spectral channel complement is limited to just 3-channels during daytime, ~0.65 µm (VIS), ~3.9 µm (NIR), and ~10.8 µm (IR), common to nearly all of the satellites in the record. At night, a 2-channel approach is taken with the NIR and IR, and ~6.7 µm bands that includes a machine learning approach for optically thick cloud properties. A tradeoff is the potential for reduced accuracy particularly using data from the more advanced satellites that have more spectral channels (e.g. SEVIRI, AHI and ABI) that are known to help improve thin cirrus detection, cloud-aerosol discrimination and estimates in other difficult conditions that challenge cloud remote sensing. The new continuity approach is applied to one month of global GEOSat data for each year of the CERES record since 2000 and compared with the Ed4 GEO and MODIS cloud property time series in order to evaluate the level of improved consistency in the GEOsat record and to assess the accuracy impacts. Cloud fraction will also be assessed with CALIPSO data. Outstanding issues and challenges will be discussed. The results are expected to guide future work needed to develop a more robust GEOsat cloud data record for CERES.

CERES CDR↗

DOE OSTI2021

Can machine learning predict fuel properties accurately?

High-potential molecules derived from biomass sources may suitably replace or supplement traditional nonrenewable hydrocarbon fuels to reduce pollution and fuel processing cost. Experimental property testing of these bioproducts is usually conducted years after initial bench-scale experiments, due to high experimental costs and/or high volume requirements. However, neglecting to conduct property testing early in the pathway development cycle can lead to investments spent on scaling-up production of bioproducts and biofuels that do not perform as expected. Instead, machine-learning techniques can be used to develop quantitative structure–property relationships for molecules using a relatively large training set of molecular descriptor data. For this study, we compiled measured properties, IR spectra, and molecular descriptors of bio-based molecules from databases and published studies for training models of bioproduct properties. We trained regression models with molecular descriptors and will compare results of different estimators. This study describes the first steps towards a performance prediction tool for bio-based alternative fuels. Keywords: Machine learning, biofuels, jet fuels, fuel properties

Mayer, Morgan A.↗

DOE OSTI2024

Connecting radiation-driven changes in structural, thermal, and mechanical properties in several medical device polymers

Stemming from security threats and shortages in supply, a recent push has emerged to develop alternatives to radioisotope Cobalt-60 gamma radiation for sterilization of polymeric medical products, including electron beam (e-beam) and X-ray machine-based sources. However, before large-scale implementation, the effects of these non-isotope-based methods must be thoroughly investigated from several perspectives, involving their potential detrimental effects on the structural, thermal, and mechanical properties of polymers in medical devices. This paper investigates such effects in commonly used medical device polymers, including polypropylene homopolymer (PPH), polyolefin elastomer (POE), low-density polyethylene (LDPE), acrylonitrile butadiene styrene (ABS), and chlorobutyl rubber (CIIR). To connect radiation-driven changes in polymer structural and thermal properties and corresponding changes in mechanical properties, several characterization techniques were utilized, including gel permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC). We found that the tensile strength of X-ray irradiated PPH, as well as X-ray, e-beam, and gamma irradiated CIIR decreases due to chain scission, which is corroborated by GPC and DMA. The GPC results of LDPE suggest chain scission, but interestingly without a corresponding decline in tensile strength. By comparison, POE and ABS appear to undergo further crosslinking with increasing irradiation dose, which generally strengthens them. Importantly, in the vast majority of the cases, there were small to no changes in properties upon changing radiation technologies (at a given dose), i.e., no radiation source dependence. However, in a few specific cases, radiation method dependencies did arise, for instance, in terms of the molecular weight of PPH being significantly increased upon X-ray irradiation, while the melting temperature, glass transition temperature, and elongation at break reduced compared to gamma. Overall, this study provides valuable insight into radiation-driven chemical and structural changes in polymers that produce changes in physical and functional properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Hybrid Organic Inorganic Perovskites: Physical Properties and Applications (in 4 Volumes)

This four-volume handbook gives a state-of-the-art overview of hybrid organic inorganic perovskites, both two dimensional (2D) and three dimensional (3D), from synthesis and characterization and simulation to optoelectronic devices (such as solar cells and light emitting diodes), spintronics devices and catalysis application. The editors, coming from academia and national laboratory, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 30 expert authors in 21 chapters, they construct the story of hybrid perovskite structural and optical properties, electronic and spintronic response, laser action, and catalysis from varied viewpoints: materials science, chemical engineering, and energy engineering. The four volumes are arranged according to the focus material properties. Volume 1 is focused on the material physical properties including structure, deposition characteristic and the structure of the electronic bands and excitons of these compounds. Volume 2 covers the hybrid perovskite optical properties including the ultrafast optical response, photoluminescence and laser action. Volume 3 contains the spin response of these compounds including application such as spin valves, photogalvanic effect, and magnetic response of light emitting diodes and solar cell devices. Finally, and highly relevant to tomorrow's energy challenges, volume 4 is focused on the physics and device properties of the most relevant applications of the hybrid perovskites, namely photovoltaic solar cells. The text contains many high-quality colorful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with the hybrid organic inorganic perovskites.

applications↗

DOE OSTI2022

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A 2 M (H 2 P 2 O 7 ) 2 •2H 2 O with either triclinic or orthorhombic crystal structure. The molecule H 2 P 2 O 7 is the dominant molecular unit, whereas A = (K, Rb, NH 4 , Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H 2 O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H 2 P 2 O 7 , and H 2 O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Coupling of Dust Mineralogy to Radiation in NASA GISS ModelE: Impact Upon Dust Optical Properties and Direct Radiative Effect

Estimates of dust direct radiative effect (DRE) are still largely uncertain mainly due to the poor constraining of regional variations of dust absorption, whose known connection with mineral composition is still largely neglected by most Earth System Models. The inaccurate knowledge of soil mineralogy and insufficient measurements of dust physical and optical properties still present the main challenges for a proper representation of the dust-radiation interaction in climate models. We recently upgraded the coupling of dust minerals to shortwave radiation in the NASA GISS ModelE. In particular, we extended the interaction to online-calculated minerals and implemented two different mixing configurations: i) external mixing of three main mineral components and ii) internal mixing of all minerals, allowing a dynamic fraction of iron oxides. We used a semi-empirical approach for the optical calculations, mostly based on aerosol chamber measurements from natural soils, aiming to reduce the influence of uncertain assumptions on the optical properties and mixing state of individual minerals. In this contribution, we present the results of our first calculations of dust optical properties and DREs based on different mixing configurations of interactive minerals. We show the changes to dust optical depth and single scattering albedo, with respect to the control case using homogeneous dust composition, and the consequent global and regional variations in dust DREs at the top of atmosphere and at surface. We also compare the model optical properties with AERONET data, filtered to identify dust scenes. We find that accounting for the diverse properties of dust minerals modifies the pattern of regional dust absorption and therefore its impact upon climate. We also show that the mineralogy effect is sensitive to the assumed mixing state of minerals.

dust direct radiative effect↗