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At least 253 records · Page 14

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DOE OSTI2023

Predicting the superconducting critical temperature in transition metal carbides and nitrides using machine learning

Transition metal carbides and nitrides have unique mechanical and chemical characteristics. At low temperatures many of them also exhibit superconductivity, which can be controlled by substitutions into both the transition metal and carbon/nitrogen sites. To investigate the factors governing the superconducting state, we apply machine learning methods. Here we collected a dataset containing 147 materials, which was used to create a pipeline for predicting their superconducting critical temperature. When this pipeline is applied to a randomly selected test set, it shows a good performance, with of 0.82 and RMSE of 1.9 K. To explore the limits of the machine learning approach, we also use it to predict entire substitution series within the dataset. This represents a realistic test for the predictive models, which can be extremely useful when applied to new substitutions in materials systems. The performance of the pipeline in this case is much more uneven, with good predictions for some series, while for others the model shows minimal predictive power. We discuss possible reasons for these results, as well as methods to estimate the performance of machine learning on new substitution series.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2000

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study we show that possible conformational changes induced by heating are stable and apparently non- reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for 4 weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 h at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

Burke, Michael W.↗

NASA NTRS2001

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study, we show that possible conformational changes induced by heating are stable and apparently non-reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for four weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 hours at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

Burke, Michael W.↗

DOE OSTI2021

Cooperativity and Metal–Linker Dynamics in Spin Crossover Framework Fe(1,2,3-triazolate) 2

Cooperative interactions are responsible for the useful properties of spin crossover (SCO) materials–large hysteresis windows, critical temperatures near room temperature, and abrupt transitions–with hybrid framework materials exhibiting the greatest cooperativity and hysteresis of all SCO systems. However, little is known about the chemical origin of cooperativity in frameworks. Here, we present a combined experimental–computational approach for identifying the origin of cooperativity in the metal–organic framework (MOF) Fe(1,2,3-triazolate) 2 (Fe(TA) 2 ), which exhibits the largest known hysteresis window of all SCO materials and unusually high transition temperatures, as a roadmap for understanding the manipulation of SCO behavior in general. Variable-temperature vibrational spectroscopy provides evidence that “soft modes” associated with dynamic metal–linker bonding trigger the cooperative SCO transition. Thermodynamic analysis also confirms a cooperativity magnitude much larger than those of other SCO systems, while electron density calculations of Fe(TA) 2 support previous theoretical predictions that large cooperativity arises in materials where SCO produces considerable differences in metal–ligand bond polarities between different spin states. Taken together, this combined experimental–computational study provides a microscopic basis for understanding cooperative magnetism and highlights the important role of dynamic bonding in the functional behavior of framework materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Low temperature aging in a molecular glass: the case of cis -methyl formate

Glassy films of cis-methyl formate show spontaneous dipole orientation on deposition from the vacuum, the so-called ‘spontelectric effect’, creating surface potentials and electric fields within the films. We follow the decay of these fields, and their accompanying dipole orientation, on the hours timescale at deposition temperatures between 40 K and 55 K. Our data trace the low temperature ‘secondary decay’ mechanism, at tens of degrees below the glass transition temperature of 90 K. We show that secondary decay is due to molecular rotation, with associated activation energies lying between 0.1 and 0.2 eV. Diffusion is absent, as established from published neutron reflectivity data. Using an analytical model for the spontelectric effect, data are placed on a quantitative footing, showing that angular motion in excess of 50° reproduces the observed values of activation energies. Exploitation of the spontelectric effect is new in the study of glass aging and is shown here to give insight into the elusive processes which take place far from the molecular glass transition temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

Bend ductility of columbium alloys WC3015 and Cb752.

Bend angles for columbium-base alloys, WC3015 and Cb752, at temperatures between -300 F and +500 F are reported. WC3015 exhibited a bend transition temperature well below -100 F, but was severely embrittled by silicide coatings. Cb 752 exhibited a bend transition temperature below -300 F, and the silicide coating application did not influence bend angle of the substrate. However, coating failure on both alloys was observed at less than 60 deg bend, even at 500 F. The effect of electron beam welding and gas tungsten-arc welding on the properties of WC3015 and Cb752 are also reported. Both techniques are shown to produce a marked reduction in the bend angle of WC3015. Unlike WC3015, ductility is restored in Cb752 after a suitable postweld anneal. Microstructural and hardness tests results for both alloys are reported and discussed.

Tavassoli, A. A.↗

DOE OSTI2021

Role of locally polar regions in the superconductivity of SrTiO 3

Understanding the interaction between polar and superconducting order parameters may hold the key to several classes of superconductors that remain poorly understood, including SrTiO 3 and several tellurides. Here we show that doped, strained SrTiO 3 films can exhibit both global or local polar order, respectively, depending on the amount of epitaxial mismatch strain, thereby providing a platform to understand how inversion symmetry breaking affects superconductivity. We find that the superconducting critical temperature correlates with the length scale of polar order. In particular, the transition temperature is enhanced when polar nanodomains are sufficiently large or, in the extreme limit, films are globally ferroelectric. In these cases, the Cooper pairs reside in a noncentrosymmetric environment. Conversely, low transition temperatures are found when the nanodomains are small. The findings point to the length scale of polar nanodomains and spin-orbit coupling as important parameters controlling the superconductivity of SrTiO 3 . Furthermore, the ability to control the size of the polar domains opens up new opportunities to design and control the nature of superconductivity in a wide range of materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Processing of phase change materials by fused deposition modeling: Toward efficient thermal energy storage designs

We report that recently, several efforts have emerged that employ additive manufacturing techniques to integrate phase change material (PCM) thermal energy storage into geometrically complex designs for advanced thermal management. In this work, we contribute to this emerging research by reporting on the production of a composite nylon-based filament for fused deposition modeling incorporating encapsulated PCMs for 3D printing heat sink geometries. Microencapsulated PCM (MEPCM) with a 6 degrees C transition temperature was selected as the material for thermal energy storage. This transition temperature was selected due to its suitability to provide thermal energy storage to target air-conditioning applications in buildings. In an attempt to improve the thermal conductivity of the composite, fine boron nitride fillers were added, although the effect on improvement was found to be negligible in the overall composite mixture. The nylon-MEPCM ratio in the filaments was optimized, and filaments containing up to 40 wt% MEPCM were successfully synthesized, which were found optimal for 3D printing complex heat sink and other geometries. Thermal and mechanical properties of the filaments were characterized, including latent heat of fusion, thermal conductivity, phase change temperature, tensile strength, and more. Thermal infrared imaging of heat sink geometries printed using the MEPCM filaments undergoing thermal discharging was also conducted. This work presents the most promising result to date in the open literature for a 3D-printed PCM composite in the combination of size, energy density, and geometric complexity of printed parts.

25 ENERGY STORAGE↗

NASA NTRS2001

The Role of Molecular Weight and Temperature on the Elastic and Viscoelastic Properties of a Glassy Thermoplastic Polyimide

Mechanical testing of the elastic and viscoelastic response of an advanced thermoplastic polyimide (LaRC-SI) with known variations in molecular weight was performed over a range of temperatures below the glass transition temperature. The notched tensile strength was shown to be a strong function of both molecular weight and temperature, whereas stiffness was only a strong function of temperature. A critical molecular weight was observed to occur at a weight average molecular weight of M, approx. 22,000 g/mol below which, the notched tensile strength decreases rapidly. This critical molecular weight transition is temperature-independent. Low, molecular weight materials tended to fail in a brittle manner, whereas high molecular weight materials exhibited ductile failure. Furthermore, low molecular weight materials have increased creep compliance and creep compliance rate, and are more sensitive to temperature than the high molecular weight materials. At long timescales (less than 1100 hours) physical aging serves to significantly decrease the creep compliance and creep rate of all the materials tested. Low molecular weight materials are less influenced by the effects of physical aging.

Nicholson, Lee M.↗

NASA NTRS1999

Influence of Molecular Weight on the Mechanical Performance of a Thermoplastic Glassy Polyimide

Mechanical Testing of an advanced thermoplastic polyimide (LaRC-TM-SI) with known variations in molecular weight was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength were all determined as a function of molecular weight and test temperature. It was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. A critical molecular weight (Mc) was observed to occur at a weight-average molecular weight (Mw) of approx. 22000 g/mol below which, the notched tensile strength decreases rapidly. This critical molecular weight transition is temperature-independent. Furthermore, inelastic analysis showed that low molecular weight materials tended to fail in a brittle manner, whereas high molecular weight materials exhibited ductile failure. The microstructural images supported these findings.

Nicholson, Lee M.↗

NASA NTRS1991

Development and testing of a superconducting link for an IR detector

The development and testing of a ceramic superconducting link for an infrared detector is summarized. Areas of study included the materials used, the electrical contacts, radiation and temperature cycling effects, aging, thermal conductivity, and computer models of an ideal link. Materials' samples were processed in a tube furnace at temperatures of 840 C to 865 C for periods up to 17 days and transition temperatures and critical current densities were recorded. The project achieved better quality high superconducting transition temperature material through improved processing and also achieved high quality electrical contacts. Studies on effects of electron irradiation, temperature cycling, and aging on superconducting properties indicate that the materials will be suitable for space applications. Various presentations and publications on the study's results are reported.

Caton, R.↗

NASA NTRS1990

The effect of temperature cycling typical of low earth orbit satellites on thin films of YBa2Cu3O(7-x)

The refrigeration of superconductors in space poses a challenging problem. The problem could be less severe if superconducting materials would not have to be cooled when not in use. Thin films of the YBa2Cu3O(7-x) (YBCO) superconductor were subjected to thermal cycling, which was carried out to simulate a large number of eclipses of a low earth orbit satellite. Electrical measurements were performed to find the effect of the temperature cycling. Thin films of YBCO were formed by coevaporation of Y, BaF2, and Cu and postannealing in wet oxygen at 850 C for 3.5 h. The substrates used were (100) SrTiO3, polycrystalline alumina, and oxidized silicon; the last two have an evaporated zirconia layer. Processing and microstructure studies of these types of films have been published. THe zero resistance transition temperatures of the samples used in this study were 91, 82, and 86 K, respectively. The samples were characterized by four point probe electrical measurements as a function of temperature. The parameters measured were: the zero resistance transition temperature, the 10 to 90 percent transition width, and the room temperature resistance, normalized to that measured before temperature cycling. The results for two samples are presented. Each sample had a cumulative exposure. Cycling in atmospheric pressure nitrogen was performed at a rate of about 60 cycles per day, whereas in vacuum the rate was only about 10 cycles per day. The results indicate only little or no changes in the parameters measured. Degradation of superconducting thin films of YBCO has been reported due to storage in nitrogen. It is believed that the relatively good performance of films after temperature cycling is related to the fact that BaF2 was used as an evaporation source. The latest result on extended temperature cycling indicates significant degradation. Further tests of extended cycling will be carried out to provide additional data and to clarify this preliminary finding.

Mogro-Campero, A.↗

DOE OSTI2022

Experimental Determination of the Relationship Between Organic Aerosol Viscosity and Ice Nucleation at Upper Free Tropospheric Conditions

Abstract This work presents measurements of the ice nucleating ability of secondary organic material recorded between −40 and −70°C and relative humidity with respect to ice (RH ice ) between 150% and 220%. For a subset of systems, temperature and humidity dependence of particle viscosity as well as dry glass transition temperature were characterized using the dual tandem differential mobility analyzer method. Eleven unique monoterpene, sesquiterpene and aromatic precursors were used to generate secondary organic material (SOM) using either an oxidation flow reactor (OFR) or an environmental chamber (EC). For the SOM for which viscosity was measured, the particle glass transition temperatures varied between 6 and 23°C ( n = 8). Measurements were performed to verify that increased relative humidity did not plasticize the particles below −10°C at residence times similar to those in the ice nucleation instrument. No heterogeneous ice nucleation was observed at the ∼0.5% onset threshold for any of the materials generated. The ice nucleation occurs by the freezing of SOM solution droplets consistent with homogeneous freezing indicating that they form an aqueous solution, or the SOM particles required water saturation to freeze, indicating that they were hydrophobic. Experiments exploring the influence of functional groups and mass loading did not reveal any obvious influence of particle chemistry or generation conditions on the results. Close structural matches between known organic ice nucleating particles as precursor or formed products did not yield materials that promoted freezing. These experiments suggest that heterogeneous ice formation of glassy secondary organic materials is likely uncommon under upper free tropospheric conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Room-temperature valence transition in a strain-tuned perovskite oxide

Abstract Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very different situation was recently uncovered in praseodymium-containing cobalt oxides, where a first-order coupled spin-state/structural/metal-insulator transition occurs, driven by a remarkable praseodymium valence transition. Such valence transitions, particularly when triggering spin-state and metal-insulator transitions, offer highly appealing functionality, but have thus far been confined to cryogenic temperatures in bulk materials (e.g., 90 K in Pr 1- x Ca x CoO 3 ). Here, we show that in thin films of the complex perovskite (Pr 1- y Y y ) 1- x Ca x CoO 3-δ , heteroepitaxial strain tuning enables stabilization of valence-driven spin-state/structural/metal-insulator transitions to at least 291 K, i.e., around room temperature. The technological implications of this result are accompanied by fundamental prospects, as complete strain control of the electronic ground state is demonstrated, from ferromagnetic metal under tension to nonmagnetic insulator under compression, thereby exposing a potential novel quantum critical point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Viscoelastic properties of addition-cured polyimides used in high temperature polymer matrix composites

The viscoelastic properties of an addition-cured polyimide, PMR-15, were evaluated through dynamic mechanical and stress relaxation testing. Below the glass transition temperature, the dynamic mechanical properties of the composites are strongly affected by the absorbed moisture in the resin. At temperature 20 C and more above the glass transition temperature, the storage modulus increases continuously with time, indicating that additional crosslinking is occurring in the resin. For resin moisture contents less than 2 percent, stress relaxation curves measured at different temperatures can be superimposed using horizontal shifts along the log(time) axis with only small shifts along the vertical axis.

Roberts, Gary D.↗

DOE OSTI2020

NMR studies of the ground states of Ni 50-x Co x Mn 35 In 15 (x=1, 2.5) and Ni 45 Co 5 Mn 37 In 13 Heusler alloys

Three temperature-induced phase transitions at T=T 1 , T M /T A , and T C , related to the ferromagnetic order of the martensitic phase (FMMP), martensitic (structural) transitions (MT), and the ferromagnetic order of the austenitic phase (FMAP), respectively, have been observed in the off-stoichiometric Heusler alloys, Ni 50-x Co x Mn 35 In 15 (x=1, 2.5) and Ni 45 Co 5 Mn 37 In 13 . In this work, the phase transitions temperatures are found to be depended on alloy composition. A kinetic arrest of the AP was observed for Ni 47.5 Co 2.5 Mn 35 In 15 in the magnetization measurements during field-cooling cycle (FCC) at 50 kOe. Depending upon the cooling protocols, ZFC and FCC (at H = 50 kOe), two different ground states of the alloys can be found in Ni 47.5 Co 2.5 Mn 35 In 15 and Ni 45 Co 5 Mn 37 In 13 alloys. The ground states (T=4.2 K and external field H=0) of the alloys was found to be characterized by three main line: two, partially overlapping, at higher frequencies (300-450 MHz), most likely corresponding of manganese resonance lines and one at lower frequency at about 200 MHz. A significant shift in the spectrum of Ni 45 Co 5 Mn 37 In 13 by about 100 MHz to higher frequencies was observed. The correlation of magnetizations obtained from magnetic moment and NMR studies is discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A first and second law analysis of a thermoresponsive polymer desiccant dehumidification and cooling cycle

Herein, we present a theoretical description for a new desiccant air conditioning cycle that uses thermoresponsive polymers instead of traditional desiccants. We use a combined first and second law analysis to demonstrate that this new cycle has three major advantages relative to the traditional case: (i) it can regenerate at lower temperatures, (ii) it can harvest liquid water and (iii) it has significantly higher coefficients of performance (COPs). For example, this new cycle can achieve a COP of 5.1 when regenerated at 95 degrees C, whereas the traditional desiccant cycle is limited to a COP of ~ 1. The fundamental origins of these advantages can be traced to the method of regeneration. The traditional desiccant cycle regenerates by flowing hot air over the desiccant, which provides a medium for gaseous water desorption. However, this also generates entropy and places a minimum temperature constraint on the hot air. In contrast, the thermoresponsive polymer cycle regenerates through a polymer phase transition. The polymer absorbs water vapor in humid air, and then it expels liquid water when raised above its transition temperature. This regeneration method generates liquid water that can be harvested and relaxes constraints on entropy generation and minimum temperature. The minimum regeneration temperature of the thermoresponsive cycle is only limited by the transition temperature of the polymer, which can be tuned through materials science. Due to its liquid water harvesting capability, the new cycle potentially eliminates water consumption when used with evaporative cooling, or it can be directly used for atmospheric water harvesting.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Formulation and Performance Evaluation of Epoxy Sealant Systems for Double-Shell Tank Bottom Refurbishment

The performance of epoxy sealants used in the refurbishment of double-shell tank (DST) systems requires balancing processability, thermomechanical stability, and adhesion to cementitious substrates. This study incorporates Heloxy 8 as a reactive diluent into Westlake 862 epoxy to tailor workability and cured-state properties. Rheological time-sweep analysis demonstrates that increasing the diluent content significantly reduces complex viscosity and extends workability, thereby improving pumpability and flow for large-area applications. However, the targeted 2-hour processing window is not fully achieved. Differential scanning calorimetry (DSC) confirms that all formulations cure at room temperature to glass transition temperatures ( T g ) at least 20 °C above the maximum DST operating temperature (27 °C), thereby ensuring service in the glassy regime. Dynamic mechanical analysis (DMA) reveals formulation-dependent reductions in tan delta and increases in storage modulus, indicating increasingly elastic and mechanically stable networks with diluent incorporation. Pull-off adhesion testing shows that modified formulations (70–90% Westlake epoxy) exhibit significantly higher adhesion strengths than the unmodified system. Grout cohesive failure indicates that interfacial bonding exceeds substrate strength. Collectively, these results demonstrate that controlled reactive diluent incorporation enables optimization of processing behavior, interfacial adhesion, and thermomechanical performance, supporting the suitability of the modified epoxy systems as durable sealant layers for cementitious barrier applications in hazardous waste containment infrastructure.

Differential scanning calorimetry↗