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DOE OSTI2020

Defect-mediated metastability and carrier lifetimes in polycrystalline (Ag,Cu)(In,Ga)Se 2 absorber materials

Using a combination of optical and electrical measurements, we develop a model for metastable defects in Ag-alloyed Cu(In,Ga)Se 2 , one of the leading thin film photovoltaic materials. By controlling the pre-selenization conditions of the back contact prior to the growth of polycrystalline (Ag,Cu)(In,Ga)Se 2 absorbers and subsequently exposing them to various stresses (light soaking and dark-heat), we explore in this paper the nature and role of metastable defects on the electro-optical and photovoltaic performance of high-efficiency solar cell materials and devices. Positron annihilation spectroscopy indicates that dark-heat exposure results in an increase in the concentration of the selenium–copper divacancy complex (V Se –V Cu ), attributed to depassivation of donor defects. Deep-level optical spectroscopy finds a corresponding increase of a defect at Ev+0.98 eV, and deep-level transient spectroscopy suggests that this increase is accompanied by a decrease in the concentration of mid-bandgap recombination centers. Time-resolved photoluminescence excitation spectroscopy data are consistent with the presence of the V Se –V Cu divacancy complex, which may act as a shallow trap for the minority carriers. Light-soaking experiments are consistent with the V Se –V Cu optical cycle proposed by Lany and Zunger, resulting in the conversion of shallow traps into recombination states that limit the effective minority carrier recombination time (and the associated carrier diffusion length) and an increase in the doping density that limits carrier extraction in photovoltaic devices.

14 SOLAR ENERGY↗

NASA NTRS1976

Ferromagnetic-superparamagnetic granulometry of lunar surface materials

A technique of magnetic granulometry is applied to previously reported data for the temperature dependence of isothermal remanent magnetization (IRM) in 13 lunar surface samples, including three soils. Observed increases in IRM with decreasing temperature are attributed to changes from superparamagnetic to single-domain types of behavior for fine metallic-iron particles. Based on this hypothesis, the temperature dependence of IRM in the examined samples is analyzed to obtain particle-size distributions over the range of mean diameters from 30 to 130 A. It is found that the distribution functions for the soils and a low-grade breccia vary as the inverse square of particle volume and that the distributions for recrystallized breccias and igneous rocks apparently peak about mean values.

Schwerer, F. C.↗

DOE OSTI2024

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE 3 Al 5 O 12 family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y 1/4 Gd 1/4 Er 1/4 Yb 1/4 ) 3 Al 5 O 12 , which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

36 MATERIALS SCIENCE↗

DOE OSTI2021

High–Pressure Deformation of Iron–Nickel–Silicon Alloys and Implications for Earth’s Inner Core

Earth’s inner core exhibits strong seismic anisotropy, often attributed to the alignment of hexagonal close-packed iron (hcp-Fe) alloy crystallites with the Earth’s poles. How this alignment developed depends on material properties of the alloy and is important to our understanding of the core’s crystallization history and active geodynamical forcing. Previous studies suggested that hcp-Fe is weak under deep Earth conditions but did not investigate the effects of the lighter elements known to be part of the inner core alloy. Here, we present results from radial X-ray diffraction experiments in a diamond anvil cell that constrain the strength and deformation properties of iron-nickel-silicon (Fe–Ni–Si) alloys up to 60 GPa. We also show the results of laser heating to 1650 K to evaluate the effect of temperature. Observed alloy textures suggest different relative activities of the various hcp deformation mechanisms compared to pure Fe, but these textures could still account for the theorized polar alignment. Fe–Ni–Si alloys are mechanically stronger than Fe and Fe–Ni; extrapolated to inner core conditions, Si-bearing alloys may be more than an order of magnitude stronger. Furthermore, this enhanced strength proportionally reduces the effectivity of dislocation creep as a deformation mechanism, which may suggest that texture developed during crystallization rather than as the result of postsolidification plastic flow.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Synthesis of metastable Ruddlesden–Popper titanates, ( A TiO 3 ) n A O, with n ≥ 20 by molecular-beam epitaxy

We outline a method to synthesize ( ATiO 3 ) n AO Ruddlesden–Popper phases with high- n, where the A-site is a mixture of barium and strontium, by molecular-beam epitaxy. The precision and consistency of the method described is demonstrated by the growth of an unprecedented (SrTiO 3 ) 50 SrO epitaxial film. We proceed to investigate barium incorporation into the Ruddlesden–Popper structure, which is limited to a few percent in bulk, and we find that the amount of barium that can be incorporated depends on both the substrate temperature and the strain state of the film. At the optimal growth temperature, we demonstrate that as much as 33% barium can homogeneously populate the A-site when films are grown on SrTiO 3 (001) substrates, whereas up to 60% barium can be accommodated in films grown on TbScO 3 (110) substrates, which we attribute to the difference in strain. This detailed synthetic study of high n, metastable Ruddlesden–Popper phases is pertinent to a variety of fields from quantum materials to tunable dielectrics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Planar Thermal Hall Effect from Phonons in Cuprates

A surprising “planar” thermal Hall effect, whereby the field is parallel to the current, has recently been observed in a few magnetic insulators; this effect has been attributed to exotic excitations such as Majorana fermions or chiral magnons. Here, we investigate the possibility of a planar thermal Hall effect in three different cuprate materials, in which the conventional thermal Hall conductivity 𝜅 xy (with an out-of-plane field perpendicular to the current) is dominated by either electrons or phonons. Our measurements show that the planar 𝜅 xy from electrons in cuprates is zero, as expected from the absence of a Lorentz force in the planar configuration. By contrast, we observe a sizable planar 𝜅 xy in those samples where the thermal Hall response is due to phonons, even though it should, in principle, be forbidden by the high crystal symmetry. Our findings call for a careful reexamination of the mechanisms responsible for the phonon thermal Hall effect in insulators.

Cuprates↗

DOE OSTI2022

Mesoscale simulations of pressure-shear loading of granular tungsten carbide

Numerical simulations of pressure-shear loading of a granular material are performed using the shock physics code CTH. A simple mesoscale model for the granular material is used that consists of a randomly packed arrangement of solid circular or spherical grains of uniform size separated by vacuum. The grain material is described by a simple shock equation of state, elastic perfectly plastic strength model, and fracture model with baseline parameters for WC taken from previous mesoscale modeling work. Simulations using the baseline material parameters are performed at the same initial conditions of pressure-shear experiments on dry WC powders. Except for some localized flow regions appearing in simulations with an approximate treatment of sliding interfaces among grains, the samples respond elastically during shear, which is in contrast to experimental observations. By extending the simulations to higher shear wave amplitudes, macroscopic shear failure of the simulated samples is observed with the shear strength increasing with increasing stress confinement. The shear strength is also found to be strongly dependent on the grain interface treatment and on the fracture stress of the grains, though the variation in shear strength due to fracture stress decreases with increasing stress confinement. At partial compactions, the transverse velocity histories show strain-hardening behavior followed by formation of a shear interface that extends through the transverse dimensions of the sample. Near full compaction, no strain hardening is observed and, instead, the sample transitions sharply from an elastic response to formation of an internal shear interface. Agreement with experiment is shown to worsen with increasing confinement stress with simulations overpredicting the shear strengths measured in experiment. The source of the disagreement can be ultimately attributed to the Eulerian nature of the simulations, which do not treat contact and fracture realistically.

36 MATERIALS SCIENCE↗

DOE OSTI2026

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE↗

NASA NTRS1985

The composition and structure of planetary rings

The properties of planetary ring systems are summarized herein; emphasis is given to the available evidence on their compositions and to their dynamical attributes. Somewhat contaminated water ice makes up the vast expanse of Saturn's rings. Modified methane ice may comprise Uranus' rings while silicates are the likely material of the Jovian ring. Saturn's rings form an elaborate system whose characteristics are still being documented and whose nature is being unravelled following the Voyager flybys. Uranus' nine narrow bands display an intriguing dynamical structure thought to be caused by unseen shephard satellites. Jupiter's ring system is a mere wisp, probably derived as ejecta off hidden parent bodies.

Burns, J. A.↗

NASA NTRS1987

Non-equilibrium freezing of water-ice in sandy basaltic regoliths and implications for fluidized debris flows on Mars

Many geomorphic features on Mars were attributed to Earth-analogous, cold-climate processes involving movement of water or ice lubricated debris. Clearly, knowledge of the behavior of water in regolith materials under Martian conditions is essential to understanding the postulated geomorphic processes. Experiments were performed with sand-sized samples of natural basaltic regoliths in order to further elucidate how water/regolith interactions depend upon grain size and mineralogy. The data reveal important contrasts with data for clay-mineral substrates and suggest that the microphysics of water/mineral interactions might affect Martian geomorphic processes in ways that are not fully appreciated. Sand and silt sized fractions of two soils from the summit of Mauna Kea were used as Mars-analogous regolith materials. Temperatures were measured for water/ice phase transitions as wet slurries of individual soil fractions which were cooled or heated at controlled rates under a carbon dioxide atmosphere. Freezing and melting of ice was studied as a function of water/soil mass ratio, soil particle size, and thermal-cycle rate. Comparison tests were done under the same conditions with U.S. Geological Survey standard rock powders.

Gooding, J. L.↗

NASA NTRS1999

Proton Effects and Test Issues for Satellite Designers: Displacement Effects - Section 4

Marshall, Cheryl J.↗

NASA NTRS1999

Proton Effects and Test Issues for Satellite Designers

Microelectronic and photonic systems in the natural space environment are bombarded by a variety of charged particles including electrons, trapped protons, cosmic rays, and solar particles (protons and other heavy ions). These incident particles cause both ionizing and non-ionizing effects when traversing a device, and the effects can be either transient or permanent. The vast majority of the kinetic energy of an incident proton is lost to ionization, creating the single event effects (SEES) and total ionizing dose (TID) effects. However, the small portion of energy lost in non-ionizing processes causes atoms to be removed from their lattice sites and form permanent electrically active defects in semiconductor materials. These defects, i.e., "displacement damage," can significantly degrade device performance. In general, most of the displacement damage effects in the natural space environment can be attributed to protons since they are plentiful and extremely energetic (and therefore not readily shielded against). For this reason, we consider only proton induced displacement damage in this course. (Nevertheless, we identify solar cells as an important example of a case where both electron and proton damage can be important since only very light shielding is feasible.) The interested reader is encouraged to explore the three previous NSREC and RADECS short courses which also treat displacement damage issues for satellite applications. Part A of this segment of the short course introduces the space environment, proton shielding issues, and requirements specifications for proton-rich environments. In order to exercise the displacement damage analysis tools for on-orbit performance predictions, the requirements document must provide the relevant proton spectra in addition to the usual total ionizing dose-depth curves. Ion-solid interactions and the nature of the displacement damage they generate have been studied extensively for over half a century, yet they still remain a subject of investigation. In this section, a description of the mechanisms by which displacement damage is produced will be followed by a summary of the major consequences for device performance in a space environment. Often the degradation of a device parameter can be characterized by a damage factor (measured in a laboratory using monoenergetic protons) that is simply the change in a particular electrical or optical parameter per unit proton fluence. In addition, we will describe the concept of a non-ionizing energy loss rate (NIEL) which quantifies that portion of the energy lost by an incident ion that goes into displacements. It has been calculated as a function of proton energy, and is analogous to (and has the same units as) the linear energy transfer (LET) for ionizing energy. We will discover that, to first order, the calculated NIEL describes the energy dependence of the measured device damage factors. This observation provides the basis for predicting proton induced device degradation in a space environment based on both the calculated NIEL and relatively few laboratory test measurements. The methodology of such on-orbit device performance predictions will be described, as well as the limitations. Several classes of devices for which displacement damage is a significant (if not the dominant) mode of radiation induced degradation will be presented.

Marshall, Cheryl J.↗

DOE OSTI2021

Growth and Development of Quantum Materials

Topological insulators (TIs) display a new state of quantum matter, which is broadly known as quantum materials. The TIs have a unique property of being an insulator as a bulk property and having conducting surface states, which are symmetry-protected Dirac Fermions and well isolated from the bulk valence and conduction bands. Ideally, these topological surface states and bulk electronic states should act independently. The degree to which they intermix depends on the crystalline quality, composition and defects present in the material. These materials thus demand very high-quality crystals to observe the desired quantum properties. We proposed growth of high-quality single crystals and thin films to enhance the ability to fabricate devices with unique performance attributes. Two separate approaches will be made to make the thin films, one is exfoliation of 2D monolayer from the grown single crystals and the second is thin films grown by pulsed laser deposition. Both techniques will subsequently allow for fabrication of meso structures using a Focused Ion Beam technique.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Enhanced Electrochemical Performance of Disordered Rocksalt Cathodes Enabled by a Graphite Conductive Additive

Cobalt-free cation-disordered rocksalt (DRX) cathodes are a promising class of materials for next-generation Li-ion batteries. Although they have high theoretical specific capacities (>300 mA h/g) and moderate operating voltages (~3.5 V vs Li/Li + ), DRX cathodes typically require a high carbon content (up to 30 wt %) to fully utilize the active material which has a detrimental impact on cell-level energy density. To assess pathways to reduce the electrode’s carbon content, the present study investigates how the carbon’s microstructure and loading (10–20 wt %) influence the performance of DRX cathodes with the nominal composition Li 1.2 Mn 0.5 Ti 0.3 O 1.9 F 0.1 . While electrodes prepared with conventional disordered carbon additives (C65 and ketjenblack) exhibit rapid capacity fade due to an unstable cathode/electrolyte interface, DRX cathodes containing 10 wt % graphite show superior cycling performance (e.g., reversible capacities ~260 mA h/g with 85% capacity retention after 50 cycles) and rate capability (~135 mA h/g at 1000 mA/g). Furthermore, a suite of characterization tools was employed to evaluate the performance differences among these composite electrodes. Overall, these results indicate that the superior performance of the graphite-based cathodes is largely attributed to the: (i) formation of a uniform graphitic coating on DRX particles which protects the surface from parasitic reactions at high states of charge and (ii) homogeneous dispersion of the active material and carbon throughout the composite cathode which provides a robust electronically conductive network that can withstand repeated charge–discharge cycles. Overall, this study provides key scientific insights on how the carbon microstructure and electrode processing influence the performance of DRX cathodes. Based on these results, exploration of alternative routes to apply graphitic coatings is recommended to further optimize the material performance.

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Analysis of PICA-NuSil at the Hypersonic Materials Environmental Test System (HyMETS)

Phenolic Impregnated Carbon Ablator (PICA) gained heritage during the stardust mission and is the baseline material for missions to Mars. The phenolic phase of PICA is friable, and therefore the surface is treated with a siloxane resin (NuSil) to mitigate the shedding of particulate matter. Historically, material response models have not accounted for the presence of this coating. Therefore, a test campaign was executed at the Hypersonic Materials Environmental Test System (HyMETS) to investigate the performance of NuSil under multiple heating rates and gas composition. Sphere-cone models were instrumented with thermocouples to measure the in-depth temperature response, and surface temperatures were monitored with a pyrometer. Furthermore, emission spectrometers were used to collect spectra from species emitting at the surface of the test article and the post-shock stagnation region. Post-test analysis suggests that the coating decomposes according to multiple stages. Inspection of silicon emission data reveals a rapid rise and decline in intensity within the first couple of seconds of testing, which is attributed to pyrolysis of NuSil. Pyrolysis is followed by a stagnation in silicon emission and surface temperature which are attributed to the formation of a thin layer of oxidation-resistant silicon oxycarbide. Moreover, the presence of the silicon oxycarbide layer significantly reduces the in-depth thermal response when compared to the baseline material. Eventually, the silicon oxycarbide layer decomposes via high-temperature reactions, which expose the underlying char layer to a highly reactive flow.

PICA-NuSil↗

NASA NTRS2000

The Urban Fabric of the City as Its Affects Thermal Energy Responses Derived from Remote Sensing Data

The physical geography of the city affects numerous aspects of its interlinked biophysical, social, and land-atmosphere characteristics - those attributes that come together to form the total urban environment. One approach to studying the multitude of interactions that occur as a result of urbanization is to view the city from a systems ecology perspective, where energy and material cycle into and out of the urban milieu. Thus, the urban ecosystem is synergistic in linking land, air, water, and living organisms in a vast network of interrelated physical, human, and biological process. Given the number and the shear complexity of the exchanges and, ultimately, their effects, that occur within the urban environment, we are focusing our research on looking at how the morphology or urban fabric of the city, drives thermal energy exchanges across the urban landscape. The study of thermal energy attributes for different cities provides insight into how thermal fluxes and characteristics are partitioned across the city landscape in response to each city's morphology. We are using thermal infrared remote sensing data obtained at a high spatial resolution from aircraft, along with satellite data, to identify and quantify thermal energy characteristics for 4 U.S. cities: Atlanta, GA, Baton Rouge, LA, Salt Lake City, UT, and Sacramento, CA. Analysis of how thermal energy is spatially distributed across the urban landscapes for these cities provides a unique perspective for understanding how the differing morphology of cities forces land-atmosphere exchanges, such as the urban heat island effect, as well as related meteorological and air quality interactions. Keyword: urban ecosystems, remote sensing, urban heat island

Quattrochi, Dale A.↗

DOE OSTI2025

Topotactic Phase Transformation of Lithiated Spinel to Layered LiMn0.5Ni0.5O2: The Interaction of 3-D and 2-D Li-ion Diffusion

This study investigates the structural evolution of LiMn0.5Ni0.5O2 cathode materials for Li-ion batteries as a function of synthesis temperature and its effect on electrochemical performance. It is demonstrated that, as the synthesis temperature increases from 400 to 900 ?C, a gradual topotactic transformation occurs between a lithiated spinel structure, denoted herein as “lithium-excess spinel” LxS-LiMn0.5Ni0.5O2 (or LxS-LMNO), and the well-known layered LiMn0.5Ni0.5O2 structure prepared at high temperature, HT-LiMn0.5Ni0.5O2 (HT-LMNO). The electrochemical capacity of the LiMn0.5Ni0.5O2 electrodes follows a parabolic trend with increasing synthesis temperature, which is attributed primarily to the gradual transformation of 3-dimensional (3-D) to 2-dimensional (2-D) diffusion pathways for the Li ions. When synthesized at 400 °C, LxS-LiMn0.5Ni0.5O2 electrodes perform well, benefitting from the 3-D network of channels within the LxS structure. By contrast, when prepared at 500-700 °C, LiMn0.5Ni0.5O2 electrodes operate poorly, which is attributed to the formation of locally disordered structural arrangements that impede Li-ion diffusion. Such an increase in local disorder in the mid-temperature synthesis range is attributed to the structural frustration between the lithium-excess spinal and layered end-members. The transformation from the locally disordered to more ordered layered components between 700 °C and 900 °C enhances electrochemical performance. The study opens new avenues for designing next-generation Mn-rich cathode materials by fine-tuning the synthesis conditions as well as the composition and structure of LxS-LMNO electrodes.

energy storage↗

DOE OSTI2023

Effect of Sn oxides on the thermal conductivity of polycrystalline SnSe

SnSe is a promising thermoelectric material, with intrinsically low lattice thermal conductivity, κL. Surprisingly, in several reports, polycrystalline samples are found to have a higher thermal conductivity than single crystals. This disparity has been attributed to trace amounts of thermally conductive Sn oxides at the grain boundaries of polycrystalline samples. The same culprit was recently proposed to explain the reduction of κL in purified, oxide-free, SnSe polycrystals. Here, we test this hypothesis by: (i) tuning the type of oxide in SnSe by exploiting thermodynamic stability regions, since Sn-rich or Sn-poor compositions favour the formation of SnO or SnO 2 , respectively; and (ii) varying the quantity of SnO 2 by intentionally oxidizing SnSe powder before consolidation, to obtain samples with quantifiable amounts - up to 15% - of SnO 2 . We find that the κL of SnSe is impervious to changes in the type or the amount of Sn oxide present in the samples. Our results show that a simple “rule of mixtures” cannot be used to estimate the effect of grain boundary oxides on the thermal conductivity of SnSe. These results call for an improved understanding of the intriguing thermal transport mechanisms in SnSe and numerous other systems where a two-phase transport is presumed.

36 MATERIALS SCIENCE↗