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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Error-correcting codes for fermionic quantum simulation

Utilizing the framework of \mathbb{Z}_2 ℤ 2 lattice gauge theories in the context of Pauli stabilizer codes, we present methodologies for simulating fermions via qubit systems on a two-dimensional square lattice. We investigate the symplectic automorphisms of the Pauli module over the Laurent polynomial ring. This enables us to systematically increase the code distances of stabilizer codes while fixing the rate between encoded logical fermions and physical qubits. We identify a family of stabilizer codes suitable for fermion simulation, achieving code distances of d=2,3,4,5,6,7, allowing correction of any \lfloor \frac{d-1}{2} \rfloor ⌊ d − 1 2 ⌋ -qubit error. In contrast to the traditional code concatenation approach, our method can increase the code distances without decreasing the (fermionic) code rate. In particular, we explicitly show all stabilizers and logical operators for codes with code distances of d=3,4,5. We provide syndromes for all Pauli errors and invent a syndrome-matching algorithm to compute code distances numerically.

Physics↗
DOE OSTI2022

The role of deviatoric stress and dislocations on the α to ω phase transformation in Ti

Under extreme conditions, α-Ti becomes unstable and transforms either into β-Ti at high temperature or into ω-Ti at high pressure. In what concerns the α to ω phase transformation (PT), there has been a wide range of experimentally reported transition pressures from approximately 2 to 15 GPa at room temperature. Deviatoric stresses and internal defects are often assumed to be the root cause of this variation. Here, in this study, these postulates are revisited using both continuum mechanics and molecular dynamics (MD) simulations. First, a simple continuum model, assuming linear elasticity and isotropic plasticity, is developed to describe the effects of applied stress and dislocations on the stability of an ω nucleus in an infinite α domain. Second, a new MD simulation method is developed to generate an ω nucleus in the α domain utilizing the displacement field identified from the topological analysis. Results from MD simulations show that despite the fact that phase diagrams typically delineate the limits between two phases in terms of only P and T, deviatoric stress promotes the α to ω phase transformation by reducing the critical radius above which an ω nucleus is stable. Furthermore, the required deviatoric stress to nucleate and stabilize a nanoscale ω nucleus is likely emanating from the internal stress of defects such as dislocations. The MD-informed micromechanics models are used to identify favorable configurations where dislocations help favor the α to ω transformation. These configurations show that the interaction with a basal or prismatic dislocation reduces the critical radius of a ω nucleus by about 10 or 16 %, respectively. In addition, prismatic edge dislocations are found to promote the growth of ω nucleus when interacting with the ($\bar{1}$$\bar{1}$20) α //(0001) ω interface. Importantly, a simple model of the arrival of dislocation at an ω nucleus suggests that PT does not necessarily require a pile-up to be present but could alternatively be mediated by a constant rapid flow of dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase stability and tensorial thermal expansion properties of single to high-entropy rare-earth disilicates

Temperature limitations in nickel-base superalloys have resulted in the emergence of SiC-based ceramic matrix composites as a viable replacement for gas turbine components in aviation applications. Higher operating temperatures allow for reduced fuel consumption but present a materials design challenge related to environmental degradation. Rare-earth disilicates (RE 2 Si 2 O 7 ) have been identified as coatings that can function as environmental barriers and minimize hot component degradation. In this work, single- and multiple-component rare-earth disilicate powders were synthesized via a sol-gel method with compositions selected to exist in the monoclinic C 2/m phase (β phase). Phase stability in multiple cation compositions was shown to follow a rule of mixtures and the C 2/m phase could be realized for compositions that contained up to 25% dysprosium, which typically only exists in a triclinic, P $\bar1$, phase. All compositions exhibited phase stability from room temperature to 1200°C as assessed by X-ray diffraction. The thermal expansion tensors for each composition were determined from high-temperature synchrotron X-ray diffraction and accompanying Rietveld refinements. It was observed that ytterbium-containing compositions had larger changes in the α 31 shear component with increasing temperature that led to a rotation of the principal axes. Principal axes rotation of up to 47° were observed for ytterbium disilicate. The results suggest that microstructure design and crystallographic texture may be essential future avenues of investigation to ensure thermo-mechanical robustness of rare-earth disilicate environmental barrier coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate in vivo tumor detection using plasmonic-enhanced shifted-excitation Raman difference spectroscopy (SERDS)

For the majority of cancer patients, surgery is the primary method of treatment. In these cases, accurately removing the entire tumor without harming surrounding tissue is critical; however, due to the lack of intraoperative imaging techniques, surgeons rely on visual and physical inspection to identify tumors. Surface-enhanced Raman scattering (SERS) is emerging as a non-invasive optical alternative for intraoperative tumor identification, with high accuracy and stability. However, Raman detection requires dark rooms to work, which is not consistent with surgical settings. Methods: Herein, we used SERS nanoprobes combined with shifted-excitation Raman difference spectroscopy (SERDS) detection, to accurately detect tumors in xenograft murine model. Results: We demonstrate for the first time the use of SERDS for in vivo tumor detection in a murine model under ambient light conditions. We compare traditional Raman detection with SERDS, showing that our method can improve sensitivity and accuracy for this task. Conclusion: Our results show that this method can be used to improve the accuracy and robustness of in vivo Raman/SERS biomedical application, aiding the process of clinical translation of these technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Novel Transparent Phosphor Conversion Matrix with High Thermal Conductivity for Next Generation Phosphor-Converted LED-based Solid State Lighting

The low thermal conductivity of state-of-the-art polymer encapsulants (k ~ 0.15 Wm-1K-1) limits the efficiency and power density of current phosphor conversion light emitting diodes (pc-LEDs). The technical objective of this project was to demonstrate synthesis and processing schemes for the fabrication of polymer hybrid encapsulants with a thermal conductivity exceeding k = 0.4 Wm-1K-1 for LED applications. The ‘hybrid polymer’ approach encompasses the dispersion of high thermal conductivity particle fillers (zinc oxide, ZnO as well as the alpha-polymorph of alumina, Al2O3) within a polysiloxane matrix (poly(dimethylsiloxane), PDMS as well as poly(phenyl methyl siloxane), PPMS) to increase the thermal conductivity while maintaining optical transparency and photothermal stability at levels consistent with LED applications. To accomplish this goal, a novel synthesis method for the fabrication of nanosized ZnO particles was developed and a novel surface chemistry was established to modify the surface of zinc oxide particle fillers and thus to enable their dispersion in poly(dimethyl siloxane) (PDMS) matrix polymers. Molecular dynamics and Mie simulations were used to optimize ligand structure and to enable the concurrent mixing of particles in PDMS/PPMS embedding media while also minimizing the thermal boundary resistance as well as optical scattering of particle fillers. Using this approach the synthesis of PDMS/ZnO hybrid encapsulants exhibiting a thermal conductivity of 0.64 Wm-1K-1 and optical transparency > 0.7 mm-1 was demonstrated. A forming process based on micromolding was developed to demonstrate the forming of particle filled PDMS into film and lens shapes. Photothermal stability testing revealed stability of the materials for approximately 4000 min when exposed to blue light LED (450 nm, 30 W/cm2). One postgraduate and seven graduate students were supported by the project. The research performed within this project led to fifteen publications in peer-reviewed journals and one patent application. The grant stimulated a multi-investigator research collaborations among seven investigators at Carnegie Mellon University to address the challenge of encapsulants in pc-LED applications. The grant also catalyzed the future collaboration between researchers at Carnegie Mellon University and OSRAM Sylvania to address challenges associated with the use if polymers in LED applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure and Dynamics of Domains in Ferroelectric Nanostructures – Phase-Field Modeling (Final Technical Report)

Domain pattern formation is one of the most common phenomena in nature and is a topic of immense interest in many fields ranging from materials science and physics to chemistry and biology. This DOE sponsored research project explored the basic science concerning the thermodynamic stability of mesoscale polarization domain patterns and their temporal evolution mechanisms during formation and subsequent switching in ferroelectric nanostructures and heterostructures. The project employed the computational phase-field method in combination of microelasticity and electrostatic theories. The research was carried out in close collaboration with a number of experimental groups who used High Resolution Transmission Electron Microscopy (HRTEM), in situ TEM with Scanning Probe Microscopy (SPM), or Piezoresponse Force Microscopy (PFM) to characterize the domain structures and dynamics of ferroelectric thin films and heterostructures and who grow high-quality ferroelectric and multiferroic thin films using advanced growth techniques such as Molecular Beam Epitaxy (MBE), Pulsed Laser Deposition (PLLD), and sputtering. The research efforts of the project help establish the phase-field method as the most powerful method for understanding and predicting domain structures in ferroelectric thin films and nanostructures. The findings of the project led to the basic understanding of stability and switching mechanisms of ferroelectric domains under different mechanical boundary conditions and under either homogeneous capacitor configurations or local fields using metallic probes as electrodes and the emergence of charged domain walls during domain switching. The project predicted the spatial length scales, temperature ranges, and electromechanical conditions for different polar states in heterostructures and guided the discovery of both transient and stable novel polarization states containing vortex lattices in oxide superlattices. The project resulted in 134 journal publications and 6 PhD theses with all the PhD graduates currently working in either academia or industry within the United States. The basic understanding on the stability of mesoscale polar states and pattern evolution achieved by the project improved our ability to control and engineer properties of ferroelectric thin films and heterostructures for potential applications in nanoscale electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A facile one-step synthesis of Mn{sub 3}O{sub 4} nanoparticles-decorated TiO{sub 2} nanotube arrays as high performance electrode for supercapacitors

Via a facile one-step chemical bath deposition route, homogeneously dispersed Mn{sub 3}O{sub 4} nanoparticles have been successfully deposited onto the inner surface of TiO{sub 2} nanotube arrays (TNAs). The content and size of Mn{sub 3}O{sub 4} can be controlled by changing the deposition time. Field emission scanning electron microscopy and transmission electron microscopy analysis reveal the morphologies structures of Mn{sub 3}O{sub 4}/TNAs composites. The crystal-line structures are characterized by the X-ray diffraction patterns and Raman spectra. X-ray photoelectron spectroscopy further confirms the valence states of the sample elements. The electrochemical properties of Mn{sub 3}O{sub 4}/TNAs electrodes are systematically investigated by the combine use of cyclic voltammetry, galvanostatic charge-discharge and electrochemical impedance spectroscopy. The resulting Mn{sub 3}O{sub 4}/TNAs electrode prepared by deposition time of 3 h shows the highest specific capacitance of 570 F g{sup −1} at a current density of 1 A g{sup −1}. And it also shows an excellent long-term cycling stability at a current density of 5 A g{sup −1}, which remaining 91.8% of the initial capacitance after 2000 cycles. Thus this kind of Mn{sub 3}O{sub 4} nanoparticles decorated TNAs may be considered as an alternative promising candidate for high performance supercapacitor electrodes. - Graphical abstract: Mn{sub 3}O{sub 4} nanoparticles have been uniformly deposited onto the inner surfaces of TiO{sub 2} nanotube arrays through a facile one-step chemical bath deposition method. As electrodes for supercapacitors, they exhibit a relatively high specific capacity and excellent cycling stability. - Highlights: • Mn{sub 3}O{sub 4} nanoparticles have been deposited onto TiO{sub 2} nanotube arrays by chemical bath deposition. • The Mn{sub 3}O{sub 4}/TNAs exhibits a highest specific capacitance of 570 F g{sup –1} at a current density of 1 A g{sup –1}. • The Mn{sub 3}O{sub 4}/TNAs electrode shows an excellent cycling stability of 91.8% after 2000 cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A flux-free method for synthesis of Ce{sup 3+}-doped YAG phosphor for white LEDs

Highlights: • A series of CeF{sub 3}-doped YAG phosphors were successfully synthesized. • CeF{sub 3} not only can be used as the Ce{sup 3+} source but also can play the role of a flux. • The QY of YAG:CeF{sub 3} phosphor is 91% but the QY of YAG:Ce{sub 2}O{sub 3} phosphor is just 80%. • YAG:CeF{sub 3} phosphor exhibits excellent thermal stability. • Using CeF{sub 3} as the Ce{sup 3+} source is a promising flux-free method to prepare YAG:Ce{sup 3+}. - Abstract: A series of CeF{sub 3}-doped Y{sub 3}Al{sub 5}O{sub 12} (YAG:CeF{sub 3}) phosphor, CeO{sub 2}-doped Y{sub 3}Al{sub 5}O{sub 12} (YAG:Ce{sub 2}O{sub 3}) phosphor and 5 wt% BaF{sub 2} added YAG:Ce{sub 2}O{sub 3} (YAG:Ce{sub 2}O{sub 3} + BaF{sub 2}) phosphor were successfully synthesized by a solid-state reaction method. The microstructure, morphology, luminescence spectra, luminescence quantum yield (QY) and thermal quenching of the phosphors were investigated. The QY of YAG:CeF{sub 3} phosphor is 91% but the QY of YAG:Ce{sub 2}O{sub 3} phosphor is just 80%. At 150 °C, the luminescence intensity of YAG:CeF{sub 3} phosphor, YAG:Ce{sub 2}O{sub 3} phosphor and YAG:Ce{sub 2}O{sub 3} + BaF{sub 2} phosphor was 85%, 86% and 89% of that measured at 25 °C, respectively. The comprehensive performance of the white LED lamp employing YAG:CeF{sub 3} phosphor is even better than that of the white LED lamp employing YAG:Ce{sub 2}O{sub 3} + BaF{sub 2} phosphor. The experimental results show that it is a promising flux-free method to synthesize Ce{sup 3+}-doped YAG phosphor by employing CeF{sub 3} as the Ce{sup 3+} source.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of substrate and growth method on vanadium dioxide thin films by RF magnetron sputtering: Vanadium metal oxidation vs reactive sputtering

Vanadium dioxide (VO 2 ) undergoes a metal–insulator phase transition at ~70 °C and has attracted substantial interest for potential applications in electronics, including those in neuromorphic computing. The vanadium–oxygen system has a rather complicated phase diagram, and controlling the stoichiometry and the phase of thin films of vanadium oxides is a well-known challenge. Here, we explore the novel combination of two methods of VO 2 thin film deposition using off-axis RF magnetron sputtering on (100)- and (111)-oriented yttria-stabilized zirconia (YSZ) substrates: reactive sputtering of vanadium in an oxygen environment and sputtering of vanadium metal followed by oxidation to VO 2 . Interestingly, the reactive sputtering process on both substrate orientations yields the metastable semiconducting VO 2 (B) phase, which is structurally stabilized by the YSZ surface. The metal sputtering and oxidation process on YSZ produces mainly the equilibrium monoclinic (or M1) phase of VO 2 that exhibits a metal–insulator transition. Using this method, we obtained thin films of (010)-textured polycrystalline VO 2 (M1) that show a metal–insulator transition with an on/off ratio larger than 1000.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Short-Term Forecasting of Inertial Response from a Wind Power Plant

The total inertia stored in all rotating masses (synchronous generators, induction motors, etc.) connected to a power system grid is an essential force that keeps the system stable after disturbances. Power systems have been experiencing reduced inertia during the past few decades [1]. This trend will continue as the level of renewable generation (e.g., wind and solar) increases. Wind power plants (WPPs) and other renewable power plants with power electronic interfaces are capable of delivering frequency response (both droop and/or inertial response) by a control action; thus, the reduction in available online inertia can be compensated by designing the plant control to include frequency response. The source of energy to be delivered as inertial response is determined by the type of generation (wind, photovoltaic, concentrating solar power, etc.) and the control strategy chosen. The importance of providing ancillary services to ensure frequency control within a power system is evidenced from many recent publications with different perspectives (manufacturer, system operator, regulator, etc.) [2]-[6]. This paper is intended to provide operators with a method for the real-time assessment of the available inertia of a WPP. This is critical to managing power system stability and the reserve margin. In many states, modern WPPs are required to provide ancillary services (e.g., frequency regulation via governor response and inertial response) to the grid. This paper describes the method of estimating the available inertia and the profile of the forecasted response from a WPP.

17 WIND ENERGY↗
DOE OSTI2018

Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

Stability constants are central to the multi-scale modeling of the thermodynamic speciation, cycling, and transport of mercury (Hg) and other contaminants in aquatic environments. However, for Hg, experimental values for many relevant complexes are not available, and for others can span ranges in excess of 10 log units. The missing data and large uncertainties mean there are significant knowledge gaps in predictions of thermodynamic speciation. As an alternative to experimental measurements, thermodynamic quantities can be calculated with quantum chemical methods. Among these, density functional theory (DFT) with a polarizable continuum solvent combines accuracy with practicability. In this paper, we present an accurate and quick approach in which we use DFT with continuum solvation to calculate stability constants of Hg complexes with inorganic and low molecular-weight organic ligands in aqueous solution. Specifically, we use the M06/[SDD]6-31+G(d,p) level of theory in combination with a modified version of the SMD solvent model in which the solute radii are re-optimized with a scaled solvent-accessible surface (sSAS) approach. For the set of 37 Hg complexes used for optimization, which contain environmentally relevant functional groups and have reliable experimental stability constants, we obtain a mean unsigned error of 1.4 log units. Testing the method on an independent set of 12 Hg complexes reproduces the experimental stability constants to a mean unsigned error of 1.6 log units. Finally, this approach is a substantial step toward generally applicable rapid stability constant derivation for a wide range of Hg complexes, including those present in dissolved organic matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-T-326: Diode Array Transmission Detector Systems Evaluation

Purpose: A new transmission detector, Delta4 Discover, developed by Scandidos (Uppsala, Sweden) was evaluated for external photon beam verification and quality assurance. The device is an array of 4040 diodes designed to be mounted on the linac accessory tray to measure photon field shape, position and fluence during patient treatment. Interfractional measurements are compared to a baseline measurement made during delivery quality assurance. The aim of this work is to evaluate the stability of the device and its effect on the shape and magnitude of the treatment beam. Methods: Beam profiles, percent depth dose, and beam attenuation was measured for 6, 10, and 15 MV photon beams with and without the device in place for 1×1 and 30×30 cm2 fields. Changes in profile and percent depth dose was quantified to evaluate the need to recommission the treatment beam, or account for the device with a tray factor. The stability of the radiation measurements was evaluated by measuring the deviation of each diode measurement during repeated prostate VMAT treatment delivery. Results: Photon beam profiles changed by < 1.25% in the nonpenumbra regions of the 30×30 cm2 beam. Percent depth dose curves show a 5–7% increased dose at depths < 2.5cm, but agreed within 1% at depths > 2.5cm. This indicates increased skin dose, similar to the use of a physical beam wedge. The device attenuated 6, 10, and 15 MV photon beams by 1.71±0.02%, 1.36±0.03%, and 1.17±0.03%, respectively. The diode array reproduced dosimetric measurements within 0.5% standard deviation for repeated prostate VMAT measurement. Conclusion: The device demonstrated stabile radiation measurements, while not changing the treatment beam shape in a clinically significantly manner. Use of this device can be accounted for with a tray factor, as opposed to recommissioning the treatment beam.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Dynamic Leaching Method for Intact Salt-stone Samples - 18495

At the Savannah River Site (SRS) low activity salt solution is stabilized via encapsulation within a grout termed salt-stone. Salt-stone is emplaced into large (multi-million liter) concrete storage containers referred to as Salt-stone Disposal Units (SDUs). Technetium-99 (Tc-99) and iodine-129 (I-129) are long-lived radionuclides contained in the low activity salt waste and subsequently incorporated into the grout waste form: both radionuclides are contributors to the potential long-term radiation exposure of the public and environment surrounding the SDUs. With respect to Tc-99, in the reducing, high pH environment within the grout, Tc-99 is expected to be relatively immobile since it exists in a reduced Tc(IV) oxidation state in the form of sparingly soluble hydrated oxides (TcO{sub 2}.xH{sub 2}O) or sulfides (TcS{sub x}). However, in the presence of O{sub 2} (associated with the future infiltration of air or oxygenated ground waters into the salt-stone monolith) it is possible for redox-sensitive Tc(IV) to transition into highly soluble (and mobile) Tc(VII) species, such as pertechnetate (TcO{sub 4}{sup -}), which are more readily transported to the surrounding environment. In contrast, I-129 is highly soluble and its leaching behavior is not anticipated to be significantly impacted by potential changes in redox environment or pH within salt-stone. Traditional approaches to quantifying the leaching behavior of Tc-99 and I-29 from cementitious matrices have involved partitioning experiments using size-reduced (crushed/ground) samples, and determination of the radionuclide fraction immobilized by the cementitious solids. Such experiments create artificially high solid-liquid contact areas that likely result in higher Tc-99 and I-129 leachate concentrations than would be expected for intact, monolithic samples. In the current study a new technique, termed the Dynamic Leaching Method (DLM), is being used to initially investigate the Tc-99 leaching behavior from monolithic salt-stone samples; the system will be used at a later date to evaluate the leaching characteristics of I-129. The data derived using this technique is intended to inform the SRS Salt-stone Disposal Facility (SDF) Performance Assessment (PA) which models the long-term transport of radionuclides from the SDUs to the environment. The DLM utilizes a flexible-wall permeameter to achieve saturated leaching under an elevated hydraulic gradient to simulate and accelerate the future transport of groundwater through salt-stone. Leachates are regularly analyzed with respect to radionuclide concentrations, key constituent concentrations (e.g., Al, Ca, Mg, Na, Si, CO{sub 3}{sup 2-}, NO{sub 2}{sup -}, NO{sub 3}{sup -}, SO{sub 4}{sup 2-}), pH, and reduction potential (E{sub h}) in order to develop an understanding of how chemical changes associated with the pore solution influence grout weathering and radionuclide leaching behavior. This paper provides a brief update with respect to data derived from preliminary Tc-99 leaching evaluations as the DLM was being developed, but the paper is predominantly focused on new sample data in which the DLM technique, pre- and post-DLM salt-stone sample characterization, and leachate analysis protocols have been optimized. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Improved Efficiency and Stability of Pb/Sn Binary Perovskite Solar Cells Fabricated by Galvanic Displacement Reaction

In this work, a simple and generally applicable method of fabricating efficient and stable Pb-Sn binary perovskite solar cells (PVSCs) based on a galvanic displacement reaction (GDR) is demonstrated. Different from the commonly used conventional approaches to form perovskite precursor solutions by mixing metal halides and organic halides such as PbI 2 , SnI 2 , MAI, FAI, etc., together, the precursor solutions are formulated by reacting pure Pb-based perovskite precursor solutions with fine Sn metal powders. After the ratios between Pb and Sn are optimized, high PCEs of 15.85% and 18.21% can be achieved for MAPb 0.4 Sn 0.6 I 3 and (FAPb 0.6 Sn 0.4 I 3 ) 0.85 (MAPb 0.6 Sn 0.4 Br 3 ) 0.15 based PVSCs, which are the highest PCEs among all values reported to date for Pb-Sn binary PVSCs. Moreover, the GDR perovskite-based PVSCs exhibit significantly improved ambient and thermal stability with encapsulation, which can retain more than 90% of their initial PCEs after being stored in ambient (relative humidity (RH) ≈50%) for 1000 h or being thermal annealed at 80 °C for more than 120 h in ambient conditions. These results demonstrate the advantage of using GDR to prepare tunable bandgap binary perovskites for devices with greatly improved performance and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intermediate-phase engineering via dimethylammonium cation additive for stable perovskite solar cells

Achieving the long-term stability of perovskite solar cells is arguably the most important challenge required to enable widespread commercialization. Understanding the perovskite crystallization process and its direct impact on device stability is critical to achieving this goal. The commonly employed dimethyl-formamide/dimethyl-sulfoxide solvent preparation method results in a poor crystal quality and microstructure of the polycrystalline perovskite films. In this work, we introduce a high-temperature dimethyl-sulfoxide-free processing method that utilizes dimethylammonium chloride as an additive to control the perovskite intermediate precursor phases. By controlling the crystallization sequence, we tune the grain size, texturing, orientation (corner-up versus face-up) and crystallinity of the formamidinium (FA)/caesium (FA) y Cs 1-y Pb(I x Br 1-x )3 perovskite system. A population of encapsulated devices showed improved operational stability, with a median T80 lifetime (the time over which the device power conversion efficiency decreases to 80% of its initial value) for the steady-state power conversion efficiency of 1,190 hours, and a champion device showed a T80 of 1,410 hours, under simulated sunlight at 65 degrees C in air, under open-circuit conditions. In conclusion, this work highlights the importance of material quality in achieving the long-term operational stability of perovskite optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2015

Enhanced electrocatalytic activity and stability of Pd 3 V/C nanoparticles with a trace amount of Pt decoration for the oxygen reduction reaction

In this study, carbon supported Pd 3 V bimetallic alloy nanoparticles (Pd 3 V/C) have been successfully synthesized via a simple impregnation–reduction method, followed by high temperature treatment under a H 2 atmosphere. Electrochemical tests reveal that the half-wave potential of Pd 3 V/C-500 shifts positively 40 mV compared with Pd/C. However, the catalytic activity of Pd 3 V/C-500 suffers from serious degradation after 1k cycles. By a spontaneous displacement reaction or co-reduction method, a trace amount of Pt was decorated on the surface or inside of the Pd 3 V/C nanoparticles. The catalytic activity and stability of the Pd 3 V@Pt/C and Pt-Pd 3 V/C catalysts for the oxygen reduction reaction (ORR) are enhanced significantly, and are comparable to commercial Pt/C. In addition, the Pt mass activity of Pd 3 V@Pt/C and Pt-Pd 3 V/C improves by factors of 10.9 and 6.5 at 0.80 V relative to Pt/C. Moreover, Pt-decorated Pd 3 V/C nanoparticles show almost no obvious morphology change after durability tests, because the Pt-rich shell plays an important role in preventing degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Solid Cylinder Torsion for Large Shear Deformation and Failure of Engineering Materials

Using a thin-walled tube torsion test to characterize a material’s shear response is a well-known technique; however, the thin walled specimen tends to buckle before reaching large shear deformation and failure. An alternative technique is the surface stress method (Nadai 1950; Wu et al. J Test Eval 20:396–402, 1992), which derives a shear stress-strain curve from the torque-angular displacement relationship of a solid cylindrical bar. The solid bar torsion test uniquely stabilizes the deformation which allows us to control and explore very large shear deformation up to failure. However, this method has rarely been considered in the literature, possibly due to the complexity of the analysis and experimental issues such as twist measurement and specimen uniformity.

42 ENGINEERING↗