Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “phase engineering”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dielectric catastrophe at the Wigner-Mott transition in a moiré superlattice

The bandwidth-tuned Wigner-Mott transition is an interaction-driven phase transition from a generalized Wigner crystal to a Fermi liquid. Because the transition is generally accompanied by both magnetic and charge-order instabilities, it remains unclear if a continuous Wigner-Mott transition exists. Here, we demonstrate bandwidth-tuned metal-insulator transitions at fixed fractional fillings of a MoSe 2 /WS 2 moiré superlattice. The bandwidth is controlled by an out-of-plane electric field. The dielectric response is probed optically with the 2s exciton in a remote WSe 2 sensor layer. The exciton spectral weight is negligible for the metallic state with a large negative dielectric constant. It continuously vanishes when the transition is approached from the insulating side, corresponding to a diverging dielectric constant or a ‘dielectric catastrophe’ driven by the critical charge dynamics near the transition. Our results support the scenario of continuous Wigner-Mott transitions in two-dimensional triangular lattices and stimulate future explorations of exotic quantum phases in their vicinities.

42 ENGINEERING↗
DOE OSTI2026

Vapor-phase pillarization of MXenes for engineering hierarchical interlayer porosity

MXenes, a family of two-dimensional (2D) multilamellar materials, possess excellent thermal and electronic properties for a range of applications. Their use in heterogeneous catalysis, however, is limited by the low surface area resulting from stacked layers. Pillarization with inorganic oxides can create more open, mesoporous MXene structures, improving accessibility for guest species to diffuse, reside or react in the space between 2D layers. A previous liquid-phase pillarization method, however, involves excessive use of solvent-based precursors and multiple processing steps. Here, we report a vapor-phase pillarization (VPP) strategy to introduce pillars, exemplified by silica pillars, with high pillar precursor usage efficiency and a simplified processing workflow. The resulting silica-pillared mesoporous MXene exhibits significantly increased surface area and porosity. These textural properties can be easily tuned by the VPP synthesis conditions. When applied as a ruthenium (Ru) catalyst support for the hydrogenolysis of low-density polyethylene (LDPE), the silica-pillared MXene enabled high Ru dispersion and catalytic activity. This study highlights the potential of the VPP method for engineering mesoporous, 2D MXene materials and demonstrates the effectiveness of mesoporous MXene as a catalyst support in overcoming mass transport and active-site accessibility challenges in heterogeneous catalysis involving bulky substances, such as plastics upcycling.

Luo, Song [University of Delaware, Newark, DE (Uni↗
DOE OSTI2021

X-Ray Radiography and Phase-Contrast Imaging of the Engine Combustion Network Spray B Sprays and Injection

X-ray measurements of diesel sprays from two of the Engine Combustion Network (ECN) Spray B injectors are described. Measurements in these three-hole nozzles complement both visible light measurements of these sprays and previous x-ray measurements of the axial single-hole ECN Spray A injectors. Both axial and lateral motions of the injector needle valve were measured with x-ray phase contrast imaging. Additionally, the liquid mass distribution in room temperature sprays at elevated ambient pressure was determined with x-ray radiography. Measurements of both needle valve motion and spray distribution were performed at both the standard Spray A/B conditions and with selected variations of injection pressure, ambient density, and injection timing. The needle valve motion for the Spray B injectors is quite similar to that of the Spray A injectors, though little lateral motion is seen in either Spray B injector. Compared to the sprays from the Spray A injectors, the sprays from Spray B penetrate more slowly in the near-nozzle region, demonstrate a broader, more uniform distribution in the transverse direction, and are significantly more variable with respect to time. These differences demonstrate the importance of studies with multi-hole nozzles to provide insight into applied diesel combustion.

42 ENGINEERING↗
DOE OSTI2022

First-principles analysis of the Al-rich corner of Al-Li-Cu phase diagram

The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system were determined by density functional theory simulations to find the stable phases in the convex hull. They were fitted with a cluster expansion to calculate the free energy of the configurations with different compositions as a function of temperature in the Al-rich region (Al content > 40 at.%) by means of Monte Carlo simulations. It was found that the ground state phases in the Al-rich part of the Al-Li-Cu phase diagram were α-Al, θ' (Al 2 Cu), $δ$' (Al 3 Li), $δ$ (AlLi) and T 1 (Al 6 Cu 4 Li 3 ), while θ'' (Al 3 Cu), T 1' (Al 2 CuLi) and Al 3 Cu 2 Li were found on the lowest mixing enthalpy surfaces of their lattices and were metastable. α-Al, $δ$ and T 1 are stable phases in the whole temperature range while $δ$' becomes metastable at very low temperature and θ (Al 2 Cu) replaces θ' as the stable phase at approximately 550 K due to the vibrational entropic contribution. In addition, the phase diagram in the Al-rich region was built and it was shown in isothermal sections from 100 to 900 K. They were in good agreement with the limited experimental data in the literature and provided new information regarding the stability, solubility and stoichiometry of the different phases. This information is important to understand the precipitation mechanisms during high temperature aging.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Access and Capture of Layered Double Perovskite Polytypic Phase through High-Pressure Engineering

Engineering halide perovskites through external pressure is as an effective means to tune the crystal structure, thus optoelectronic properties of the material. In this work, we studied the structural and optical property evolutions of Cs 4 M II Bi 2 Cl 12 (M II : Cd, Cd 0.8 Mn 0.2 , Mn) layered double perovskite (LDP) crystalline powders under high pressure. A novel polytypic phase transition was observed featuring lateral interlayer sliding of the Bi–M II –Bi trilayer units, resulting in a new LDP-12R phase. Importantly, this high-pressure induced LDP-12R crystal phase can be preserved after complete decompression and captured at ambient conditions. Moreover, the LDP samples showed a pressure-dependent photoluminescence property. Finally, our findings exemplified a new perovskite polytype that can be accessed and captured through high-pressure processing, advocating the uniqueness of LDP materials with soft and transformable crystal lattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nonlocal subpicosecond delay metrology using spectral quantum interference

Precise knowledge of position and timing information is critical to support elementary protocols such as entanglement swapping on quantum networks. While approaches have been devised to use quantum light for such metrology, they largely rely on time-of-flight (ToF) measurements with single-photon detectors and, therefore, are limited to picosecond-scale resolution owing to detector jitter. In this work, we demonstrate an approach to distributed sensing that leverages phase modulation to map changes in the spectral phase to coincidence probability, thereby overcoming the limits imposed by single-photon detection. By extracting information about the joint biphoton phase, we measure a generalized delay—the difference in signal–idler arrival, relative to local radio frequency (RF) phase modulation. For nonlocal ranging measurements, we achieve (2$σ$) precision of ±0.04 ps and for measurements of the relative RF phase, (2$σ$) precision of ±0.7°. We complement this fine timing information with ToF data from single-photon time-tagging to demonstrate absolute measurement of time delay. By relying on off-the-shelf telecommunications equipment and standard quantum resources, this approach has the potential to reduce overhead in practical quantum networks.

42 ENGINEERING↗
DOE OSTI2022

Probing the mesoscopic size limit of quantum anomalous Hall insulators

The inelastic scattering length (L s ) is a length scale of fundamental importance in condensed matters due to the relationship between inelastic scattering and quantum dephasing. In quantum anomalous Hall (QAH) materials, the mesoscopic length scale L s plays an instrumental role in determining transport properties. Here we examine L s in three regimes of the QAH system with distinct transport behaviors: the QAH, quantum critical, and insulating regimes. Although the resistance changes by five orders of magnitude when tuning between these distinct electronic phases, scaling analyses indicate a universal L s among all regimes. Finally, mesoscopic scaled devices with sizes on the order of L s were fabricated, enabling the direct detection of the value of L s in QAH samples. Our results unveil the fundamental length scale that governs the transport behavior of QAH materials.

42 ENGINEERING↗
DOE OSTI2022

Effect of substrate orientation and anisotropic strength on corrosion pits

The complexities of pitting corrosion and its associated pit morphologies are critical for predicting and preventing pit-related failure in materials. With the advances in computational tools, modeling of pitting corrosion has lately gained momentum. We recently developed a phase field model for 3-D pit morphology, and in the current work, the model is utilized to gain insight into the role of substrate orientation and anisotropic strength on crystallographic pits. The influence of these parameters on pit morphology and corrosion metrics such as pit volume, current, pit area, current density, and pit depth are studied. The crystallographic pit morphology changes with substrate orientation but not significantly with anisotropic strength. Finally, the anisotropic strength strongly influences the corrosion metrics whereas most corrosion metrics remain unaffected by substrate orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stable salt hydrate-based thermal energy storage materials

Heating and cooling systems in building infrastructure utilize conventional materials that account for a considerable amount of energy usage and waste. Phase change material (PCM) is considered a promising candidate for thermal energy storage that can improve energy efficiency in building systems. In this work, a novel salt hydrate-based PCM composite with high energy storage capacity, relatively higher thermal conductivity, and excellent thermal cycling stability was designed and developed. The thermal cycling stability of the PCM composite was enhanced by using dextran sulfate sodium (DSS) salt as a polyelectrolyte additive, which significantly reduced the phase segregation of salt hydrate. The energy storage capacity and the thermal conductivity of the composite were enhanced by the addition of various graphitic materials along with Borax nucleator. A significant increase in thermal cycling stability was observed for the DSS-modified composite, with over 100 thermal cycles without degradation. The final PCM composite exhibited as much as 290% increase in energy storage capacity relative to the pure salt hydrate, and approximately 20% increase in thermal conductivity. In addition, the PCM composite developed can be produced at larger scale, and can potentially change the future of heating/cooling system in building infrastructure.

42 ENGINEERING↗
DOE OSTI2020

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

The ability to accurately predict the finite temperature properties and phase diagrams of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties ripe for device applications. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. Here, we take a significant step toward developing such a technique by generalizing our previous, exact fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite temperature physics of periodic hydrogen chains. Our chains’ unit cells consist of 10 hydrogen atoms modeled in a minimal basis, and we sample 5 k-points from the first Brillouin zone to arrive at a supercell consisting of 50 orbitals and 50 electrons. Based upon our calculations of these chains’ many-body energies, free energies, entropies, heat capacities, double and natural occupancies, and charge and spin correlation functions, we outline their metal–insulator and magnetic ordering as a function of both H–H bond distance and temperature. At low temperatures approaching the ground state, we observe both metal–insulator and ferromagnetic–antiferromagnetic crossovers at bond lengths between 0.5 and 0.75 Å. We then demonstrate how this low-temperature ordering evolves into a metallic phase with decreasing magnetic order at higher temperatures. In order to contextualize our results, we compare the features we observe to those previously seen in one-dimensional, half-filled Hubbard models at finite temperature and in ground state hydrogen chains. Interestingly, we identify signatures of the Pomeranchuk effect in hydrogen chains for the first time and show that spin and charge excitations that typically arise at distinct temperatures in the Hubbard model are indistinguishably coupled in these systems. Beyond qualitatively revealing the many-body phase behavior of hydrogen chains in a numerically exact manner without invoking the phaseless approximation, our efforts shed light on the further theoretical developments that will be required to construct the phase diagrams of the more complex transition metal, lanthanide, and actinide solids of longstanding interest to physicists.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Abstract The black perovskite phase of CsPbI 3 is promising for optoelectronic applications; however, it is unstable under ambient conditions, transforming within minutes into an optically inactive yellow phase, a fact that has so far prevented its widespread adoption. Here we use coarse photolithography to embed a PbI 2 -based interfacial microstructure into otherwise-unstable CsPbI 3 perovskite thin films and devices. Films fitted with a tessellating microgrid are rendered resistant to moisture-triggered decay and exhibit enhanced long-term stability of the black phase (beyond 2.5 years in a dry environment), due to increasing the phase transition energy barrier and limiting the spread of potential yellow phase formation to structurally isolated domains of the grid. This stabilizing effect is readily achieved at the device level, where unencapsulated CsPbI 3 perovskite photodetectors display ambient-stable operation. These findings provide insights into the nature of phase destabilization in emerging CsPbI 3 perovskite devices and demonstrate an effective stabilization procedure which is entirely orthogonal to existing approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Selective modulation of electronic transport in VO 2 induced by 10 keV helium ion irradiation

Vanadium dioxide (VO 2 ) manifests an abrupt metal–insulator transition (MIT) from monoclinic to rutile phases, with potential use for tunable electronic and optical properties and spiking neuromorphic devices. Understanding pathways to modulate electronic transport in VO 2 , as well as its response to irradiation (e.g., for space applications), is critical to better enable these applications. In this work, we investigate the selective modulation of electronic transport in VO 2 films subject to different 10 keV helium ion (He + ) fluences. Under these conditions, the resistivity in the individual monoclinic and rutile phases varied by 50%–200%, while the MIT transformation temperature remains constant within 4 °C independent of irradiation fluence. Importantly, different trends in the resistivity of the monoclinic and rutile phases were observed both as a function of total He fluence as well as in films grown on different substrates (amorphous SiO 2 /Si vs single crystal Al 2 O 3 ). Through a combination of measurements including majority carrier sign via Seebeck, low frequency noise, and TEM, our investigation supports the presence of different kinds of point defects (V in; O in), which may arise due to grain boundary defect interactions. Our work suggests the utility of He irradiation for the selective modulation of VO 2 transport properties for neuromorphic, in contrast to other established but non-selective methods, like doping.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailoring P2/P3‐Intergrowth in Manganese‐Based Layered Transition Metal Oxide Positive Electrodes via Sodium Content for Na‐Ion Batteries

High-manganese content sodium-ion positive electrodes have received heightened interest as an alternative to contemporary Li-ion chemistries due to their high abundance, low toxicity, and even geographical distribution. However, these materials typically suffer from poor capacity, unstable cycling performance, and sluggish Na + kinetics. Herein, we explore a manganese-based layered transition metal oxide (Na x N 0.25 Mn 0.75 O 2 ) and show by X-ray diffraction (XRD) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that careful variation of the sodium content can instigate the formation of a biphasic intergrowth. This intergrown P2/P3 material offered a higher capacity than its monophasic P2 counterpart due to the P3 structure having greater low-voltage Mn 3+/4+ redox. Further, the intergrowth material offers greatly enhanced kinetics and cycling stability when compared to single-phase P3 material, due to the stabilizing nature of the P2 structure, elucidated by galvanostatic intermittent titration technique (GITT) and operando synchrotron X-ray diffraction. These results highlight the beneficial effect that the intergrowth structure has on the electrochemical performance of high-manganese content positive electrode for future sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Thermal Image Processing for Feature Extraction from Encapsulated Phase Change Materials

Encapsulated inorganic particles with high melting points (>300 °C) are desired as high-temperature Phase Change Materials (PCMs) for next-generation Latent Heat Thermal Energy Storage (LHTES) systems. One of the many challenges during the development of PCMs is to achieve a high throughput that in turn depends on accurately modeling the relation between process parameters and geometric & thermal properties of the PCMs particle. During the production of the PCMs, a high-speed infrared camera is used to acquire images of the encapsulated material under controlled illumination conditions. This research article focuses on the development of image processing techniques for both geometric and thermal feature extraction during the development of the PCMs. A user-friendly GUI has been designed in MATLAB and preliminary experimental results have demonstrated that the method is fast, accurate and reliable for a high throughput production. The extracted features will be used to develop Machine Learning (ML) models to predict the geometric and thermal properties of the PCM based on the process parameter settings. The ML model will accelerate the search for the optimized process settings to boost the throughput of the production.

25 ENERGY STORAGE↗
DOE OSTI2020

Differences in Sb 2 Te 3 growth by pulsed laser and sputter deposition

High quality van der Waals chalcogenides are important for phase change data storage, thermoelectrics, and spintronics. Using a combination of statistical design of experiments and density functional theory, we clarify how out-of-equilibrium van der Waals epitaxial deposition methods can improve the crystal quality of Sb 2 Te 3 films. We compare films grown by radio frequency sputtering and pulsed laser deposition (PLD). The growth factors that influence the crystal quality for each method are different. For PLD grown films a thin amorphous Sb 2 Te 3 seed layer most significantly influences the crystal quality. In contrast, the crystalline quality of films grown by sputtering is rather sensitive to the deposition temperature and less affected by the presence of a seed layer. This difference is somewhat surprising as both methods are out-of-thermal-equilibrium plasma-based methods. Non-adiabatic quantum molecular dynamics simulations show that this difference originates from the density of excited atoms in the plasma. The PLD plasma is more intense and with higher energy than that used in sputtering, and this increases the electronic temperature of the deposited atoms, which concomitantly increases the adatom diffusion lengths in PLD. In contrast, the adatom diffusivity is dominated by the thermal temperature for sputter grown films. These results explain the wide range of Sb 2 Te 3 and superlattice crystal qualities observed in the literature. Finally, these results indicate that, contrary to popular belief, plasma-based deposition methods are suitable for growing high quality crystalline chalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanistic Transformation of CuI Nanoparticles Into Oxidation‐Resistant 2D Copper Nanoplates

Unconventional phase transformations reveal new crystallization mechanisms, yet direct observation of such pathways during nanoscale solution-phase synthesis remains challenging. This study uncovers an atypical growth process in which thermodynamically stable CuI nanoparticles (NPs) transform into high-energy 2D Cu plates. Using a combination of in situ transmission electron microscopy, ex situ structural analysis, and density functional theory calculations shows that the formation of structural defects induced by hexadecylamine and chloride ions facilitates the transformation by promoting surface iodine vacancies. The resulting Cu{111} nanoplates, with ultrathin thicknesses (≈4 nm) and exceptionally high aspect ratios (≈450), display enhanced oxidation resistance and long-term stability under ambient conditions. This resistance is attributed to the close-packed {111} facets, which suppress chemical oxidation even after extended exposure to air over 100 days. These findings provide new insights into non-classical crystallization pathways in metal nanomaterials and suggest a versatile approach for preparing oxidation-resistant, structurally defined Cu nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of amorphous Pd-based nanocatalysts for efficient alcoholysis of styrene oxide and electrochemical hydrogen evolution

Amorphous nanomaterials with long-range disordered structures could possess distinct properties and promising applications, especially in catalysis, as compared with their conventional crystalline counterparts. It is imperative to achieve the controlled preparation of amorphous noble metal-based nanomaterials for the exploration of their phase-dependent applications. Here, in this work, we report a facile wet-chemical reduction strategy to synthesize various amorphous multimetallic Pd-based nanomaterials, including PdRu, PdRh, and PdRuRh. The phase-dependent catalytic performances of distinct Pd-based nanomaterials towards diverse catalytic applications have been demonstrated. Specifically, the usage of PdRu nanocatalysts with amorphous and crystalline face-centered cubic (fcc) phases can efficiently switch the ring-opening route of styrene oxide to obtain different products with high selectivity through alcoholysis reaction and hydrogenation reaction, respectively. Moreover, when used as an electrocatalyst for hydrogen evolution reaction (HER), the synthesized amorphous PdRh nanocatalyst exhibits low overpotential and high turnover frequency values, outperforming its crystalline fcc counterpart and most of the reported Pd-based HER electrocatalysts.

36 MATERIALS SCIENCE↗