Laser-Induced Crystalline-Phase Transformation for Hematite Nanorod Photoelectrochemical Cells
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36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “phase transformations”
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.
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Stabilizing lithium plating in polymer electrolytes by concentration-polarization-induced phase transformation
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36 MATERIALS SCIENCE↗
The In Situ Observation of Phase Transformations During Intercritical Annealing of a Medium Manganese Advanced High Strength Steel by High Energy X-Ray Diffraction
Microstructural changes during thermal processing of a medium manganese steel containing (in wt%) 0.19C and 4.39 Mn were evaluated in situ with a high energy X-ray diffraction system (HEXRD). Samples with an initial fully martensitic microstructure were heated to intercritical annealing (IA) temperatures of 600 or 650°C, held for 30 min, and cooled to room temperature. Diffraction data were analyzed to determine the variations in austenite and ferrite phase fractions and phase lattice constants throughout the ICA cycles. On heating, the 2 vol. pct of austenite present in the starting microstructure decomposed, and cementite precipitation then occurred. During isothermal holding, the austenite fraction increased, up to 20% for the sample annealed at 650°C. The measured austenite fractions were less than those calculated by Thermo-Calc for equilibrium conditions, indicating that the 30-min hold time was insufficient to achieve near-equilibrium conditions. Observed changes in lattice parameters during isothermal holding were interpreted to reflect composition changes due to redistribution of the C and Mn between austenite and ferrite. The results are discussed in relation to the potential for controlling austenite stability during ambient temperature deformation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Reversible Hydrogen-Induced Phase Transformations in La 0.7 Sr 0.3 MnO 3 Thin Films Characterized by In Situ Neutron Reflectometry
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Phase Transformation Enables Stable Cycling and Fast Charging of Cation-Disordered Rocksalt Cathodes
Developing high-capacity, long-life cathodes is critical to overcome the energy limitations of current Li-ion batteries. In this work, we report a Li-excess cation-disordered rocksalt (DRX) cathode, Li 1.167 Mn0.7Ti 0.133 O 1.8 F 0.2 (M 0.7 F 0.2 ), which demonstrates excellent electrochemical performance. This cathode delivers a capacity approaching 250 mAh g –1 and maintains 200 mAh g –1 over 200 cycles with an average discharge voltage of 3.1 V at 2 V cutoff. The formation of a spinel-like phase during cycling enables fast charging, achieving over 240 mAh g –1 at 2C for 100 cycles. Combined X-ray absorption spectroscopy and transmission electron microscopy reveal reversible electrochemical redox processes and stable Mn local structures during 2 V discharge. These results highlight the potential of DRX cathodes for next-generation Li-ion batteries and provide insights into strategies to overcome kinetic limitations and optimize the cathode-electrolyte interface.
25 ENERGY STORAGE↗
Resolving atomic-scale phase transformation and oxygen loss mechanism in ultrahigh-nickel layered cathodes for cobalt-free lithium-ion batteries
Not Available
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Elasticity of two-dimensional ferroelectrics across their paraelectric phase transformation
The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (T) elasticity of paradigmatic SnSe monolayers—ferroelectric 2D materials turning paraelectric as their unit cell turns from a rectangle into a square—is described here in a progressive manner. To begin with, their zero–T total energy landscape gives way to (Boltzmann-like) averages from which the elastic behavior is determined. Furthermore, these estimates are complemented with results from the strain-fluctuation method, which employs the energy landscape or ab initio molecular dynamics data. All approaches capture the coalescence of elastic moduli < C 11 (T) > = < C 22 (T) > due to the structural transformation. The broad evolution and sudden changes of elastic parameters < C 11 (T) >, < C 22 (T) >, and < C 12 (T) > of these atomically thin phase-change membranes establishes a heretofore overlooked connection among 2D materials and soft matter.
2-dimensional systems↗
Phase transformations in xerogels of mullite composition
Monophasic and diphasic xerogels have been prepared as precursors for mullite (3Al2O3-2SiO2). Monophasic xerogel was synthesized from tetraethyl orthosilicate and aluminum nitrate nanohydrate and the diphasic xerogel from colloidal suspension of silica and boehmite. The chemical and structural evolutions, as a function of thermal treatment, in these two types of sol-gel derived mullite precursor powders have been characterized by DTA, TGA, X-ray diffraction, SEM and infrared spectroscopy. Monophasic xerogel transforms to an Al-Si spinel from an amorphous structure at approximately 980 C. The spinel then changes into mullite on further heating. Diphasic xerogel forms mullite at approximately 1360 C. The components of the diphasic powder react independently up to the point of mullite formation. The transformation in the monophasic powder occurs rapidly and yields strongly crystalline mullite with no other phases present. The diphasic powder, however, transforms rather slowly and contains remnants of the starting materials (alpha-Al2O3, cristobalite) even after heating at high temperatures for long times (1600 C, 6 hr). The diphasic powder could be sintered to high density but not the monophasic powder in spite of its molecular level homogeneity.
Hyatt, Mark J.↗
Phase transformations in xerogels of mullite composition
Monophasic and diphasic xerogels have been prepared as precursors for mullite (3Al203-2Si02). Monophasic xerogel was synthesized from tetraethyl orthosilicate and aluminum nitrate nanohydrate and the diphasic xerogel from colloidal suspension of silica and boehmite. The chemical and structural evolutions, as a function of thermal treatment, in these two types of sol-gel derived mullite precursor powders have been characterized by DTA, TGA, X-ray diffraction, SEM and infrared spectroscopy. Monophasic xerogel transforms to an Al-Si spinel from an amorphous structure at approximately 980 C. The spinel then changes into mullite on further heating. Diphasic xerogel forms mullite at approximately 1360 C. The components of the diphasic powder react independently up to the point of mullite formation. The transformation in the monophasic powder occurs rapidly and yields strongly crystalline mullite with no other phases present. The diphasic powder, however, transforms rather slowly and contains remnants of the starting materials (alpha-Al203, cristobalite) even after heating at high temperatures for long times (1600 C, 6 hr). The diphasic powder could be sintered to high density but not the monophasic powder in spite of its molecular level homogeneity.
Hyatt, Mark J.↗
Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts
Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.
36 MATERIALS SCIENCE↗
Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals
Recent research has demonstrated the potential for topological superconductivity, anisotropic Majorana bound states, optical nonlinearity, and enhanced electrochemical activity for transition metal dichalcogenides (TMDs) with a 2M structure. These unique TMD compounds exhibit metastability and, upon heating, undergo a transition to the thermodynamically stable 2H phase. The 2M phase is commonly made at high temperatures using traditional solid-state methods, and this metastability further complicates the growth of large 2M WS 2 crystals. Herein, a novel synthetic method was developed, focusing on a molten salt reaction to synthesize large 2H crystals and then inducing transformation to the 2M phase through intercalation and thermal treatment. The 2H crystals were intercalated via a room-temperature sodium naphthalenide solution, producing a previously unreported Na-intercalated 2H WS 2 phase. Thermal heating was required to facilitate the phase transition to the intercalated 2M crystal structure. This phase transition was studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), electron dispersive X-ray spectroscopy (EDS), and Raman spectroscopy, which confirmed the synthesis of the intercalated 2M phase. Upon deintercalation, crystal and powder samples showed superconductivity with a T c of 8.6–8.7 K, similar to previously reported values. The generality of this process was further demonstrated using alkali metal triethyl borohydride to intercalate 2H WS 2 and produced the desired 2M phase. This novel synthetic method has broad implications for discovering metastable phases in other TMD families and layered materials. Furthermore, separation of the intercalation and phase transition also has the potential to allow for large-scale synthesis of this technologically important phase with greater control over each step of the reaction.
36 MATERIALS SCIENCE↗
Diagenetic Microcrystalline Opal Varieties from the Monterey Formation, CA: HRTEM Study of Structures and Phase Transformation Mechanisms
Microcrystalline opal varieties form as intermediary precipitates during the diagenetic transformation of biogenically precipitated non-crystalline opal (opal-A) to microquartz. With regard to the Monterey Formation of California, X-ray powder diffraction studies have shown that a decrease in the primary d-spacing of opal-CT toward that of cristobalite occurs with increasing diagenesis. The initial timing of opal-CT/quartz formation and the value of the primary opal-CT d-spacing, are influenced by the sediment. lithology. Transmission electron microscopy methods (CTEM/HRTEM) were used to investigate the structure of the diagenetic phases and establish transformation mechanisms between the varieties of microcrystalline opals in charts and porcelanites from the Monterey Formation. HRTEM images revealed that the most common fibrous varieties of microcrystalline opals contain varying amounts of structural disorder. Finite lamellar units of cristobalite-and tridymite-type. layer sequences were found to be randomly stacked in a direction perpendicular to the fiber axis. Disordered and ordered fibers were found to have coprecipitated within the same radial fiber bundles that formed within the matrix of the Most siliceous samples. HRTEM images, which reveal that the fibers within radial and lepispheric fiber bundles branch non-crystallographically, support an earlier proposal that microspheres in chert grow via a spherulitic growth mechanism. A less common variety of opal-CT was found to be characterized by non-parallel (low-angle) stacking sequences that often contain twinned lamellae. Tabular-shaped crystals of orthorhombic tridymite (PO-2) were also identified in the porcelanite samples. A shift in the primary d-spacing of opal-CT has been interpreted as an indication of solid-state ordering g toward a predominantly cristobalite structure, (opal-C). Domains of opal-C were identified as topotactically-oriented overgrowths on discrete Sections of opal-CT fibers and as lamellar domains within relict opal-CT fibers. These findings indicate that the type of transformation mechanism depends upon the primary structural characteristics of the authigenic opaline. varieties that are in turn influenced by the sediment lithology.
Cady, Sherry L.↗
Ab Initio Simulations of Martensitic Phase Transformations in NiTi-based High Temperature Ternary Shape Memory Alloys: NiTiHf and NiTiZr
Ab initio simulations of phase stability and martensitic phase transitions are performed for NiTi-based ternary shape memory alloys (SMAs). Specifically, we considered NiTiHf and NiTiZr, which are highly studied for high temperature SMA applications. Previously, we performed investigations of ordered NiTi and related binaries [1,2]. However, similar approaches for chemically disordered compounds present additional difficulties. In this work, special quasi-random structures (SQS) were generated for various compositions, x∈[0,0.5], of Ni0.5Ti(0.5-x)Hfx and Ni0.5Ti(0.5-x)Zrx to capture chemical disorder of off-stoichiometric compounds. Phase stability was evaluated through analysis of finite temperature phonon spectra using temperature dependent effective potential (TDEP) method. Free energies for the cubic B2 phase of NiTiHf and NiTiZr were computed using ab initio thermodynamic integration (AITI) developed previously [1,2]. Free energies for monoclinic B19’ and orthorhombic B33 phases were evaluated via quasi harmonic approximations (QHA). Our results show a critical composition (xc) where the three phases of B2, B19’ and B33 meet, i.e. there is a tri-critical point. For x xc, the transition is between B33 and B2, i.e. it is not a shape memory transition. The approach presented here opens the door to ab initio based predictions of MTT for arbitrary ternary SMAs.
Hessam Malmir↗
Peculiarities of the phase transformation dynamics in bulk FeRh based alloys from magnetic and structural measurements
We analyze coexistence of antiferromagnetic and ferromagnetic phases in bulk iron-rhodium and its alloys with palladium, Fe 50,4 Rh 49,6 , Fe 49,7 Rh 47,4 Pd 2,9 and Fe 48,3 Rh 46,8 Pd 4,9 , using neutron diffraction, magnetization and scanning Hall probe imaging. Temperature dependencies of the lattice parameters, AFM and FM phase weight fractions, and Fe magnetic moment values were obtained on cooling and heating across the AFM-FM transition. Substantial thermomagnetic hysteresis for the phases’ weight fractions and a relatively narrow one for the unit cell volume has been observed on cooling-heating. Furthermore, a clear dependence of hysteretic behavior on Pd concentration has been traced. Additional direct magnetic measurements of the spatial distribution of the phase transition are acquired using scanning Hall probe microscopy, which reveals the length scale of the phase coexistence and the spatial progression of the transition in the presence of external magnetic field. Also, the magnetic phase diagram has been constructed for a series of Pd-doped FeRh alloys.
36 MATERIALS SCIENCE↗
Correlative image learning of chemo-mechanics in phase-transforming solids
We report constitutive laws underlie most physical processes in nature. However, learning such equations in heterogeneous solids (for example, due to phase separation) is challenging. One such relationship is between composition and eigenstrain, which governs the chemo-mechanical expansion in solids. Here we developed a generalizable, physically constrained image-learning framework to algorithmically learn the chemo-mechanical constitutive law at the nanoscale from correlative four-dimensional scanning transmission electron microscopy and X-ray spectro-ptychography images. We demonstrated this approach on Li X FePO 4 , a technologically relevant battery positive electrode material. We uncovered the functional form of the composition–eigenstrain relation in this two-phase binary solid across the entire composition range (0 ≤ X ≤ 1), including inside the thermodynamically unstable miscibility gap. The learned relation directly validates Vegard’s law of linear response at the nanoscale. Our physics-constrained data-driven approach directly visualizes the residual strain field (by removing the compositional and coherency strain), which is otherwise impossible to quantify. Heterogeneities in the residual strain arise from misfit dislocations and were independently verified by X-ray diffraction line profile analysis. Our work provides the means to simultaneously quantify chemical expansion, coherency strain and dislocations in battery electrodes, which has implications on rate capabilities and lifetime. Broadly, this work also highlights the potential of integrating correlative microscopy and image learning for extracting material properties and physics.
36 MATERIALS SCIENCE↗
GaN‐based split phase transformer‐less PV inverter with auxiliary ZVT circuit
This paper explores performance enhancement of the common ground dynamic dc‐link (CGDL) inverter for single phase photovoltaic (PV) applications by a combination of gallium nitride (GaN) devices, split phase topology, coupled inductors, and zero voltage transition (ZVT) scheme. The CGDL inverter has the inherent advantage of minimised dc‐link capacitance and negligible leakage current due to the common ground configuration, but its reported efficiency was usually lower because of the higher dc‐link voltage used for the reduction of decoupling capacitance to a great extent. To solve the efficiency problem, in this study, a soft switching circuit is proposed for the first stage, while a coupled inductor integrated magnetics is incorporated in the second stage to reduce inductor loss, volume, and cost. Both of these topological improvements combined with the use of GaN devices facilitate in achieving high efficiency without compromising converter power density. Extensive experimental results are provided from a GaN based 1 kVA hardware prototype to demonstrate the superior performance of the CGDL inverter attaining a peak efficiency of 98.7% and a California Energy Commission efficiency of 98.5% at 75/50 kHz switching frequency.
Xia, Yinglai↗
On Proton Defects and the Phase Transformation of NiO 2
One approach to high-capacity Li-ion battery cathodes is to increase the Ni content. Unfortunately, Ni-rich materials undergo a phase transition and volume collapse at a high state of charge (SOC), which degrades battery performance. At a high SOC, NiO 2 undergoes a phase transition from the O 3 to the O 1 phase. The O 1 phase appears to be more thermodynamically stable than the O 3 phase. However, density functional theory (DFT) often predicts higher stability for O 3 , depending on the DFT approximation. The energy difference between the O 1 and O 3 phases is on the order of 10 meV/atom. Furthermore, we find that proton defects are more stable in the O 1 phase than in the O 3 phase by about 90 meV per proton. Defects in NiO 2 energetically favor the O 3 -O 1 phase transition observed in a high SOC in Li $x$ NiO 2 .
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Detection of thin film phase transformations at high-pressure and high-temperature in a diamond anvil cell
Abstract Quantifying how grain size and/or deviatoric stress impact (Mg,Fe) 2 SiO 4 phase stability is critical for advancing our understanding of subduction processes and deep-focus earthquakes. Here, we demonstrate that well-resolved X-ray diffraction patterns can be obtained on nano-grained thin films within laser-heated diamond anvil cells (DACs) at hydrostatic pressures up to 24 GPa and temperatures up to 2300 K. Combined with well-established literature processes for tuning thin film grain size, biaxial stress, and substrate identity, these results suggest that DAC-loaded thin films can be useful for determining how grain size, deviatoric stress, and/or the coexistence of other phases influence high-pressure phase stability. As such, this novel DAC-loaded thin film approach may find use in a variety of earth science, planetary science, solid-state physics, and materials science applications.
Environmental Sciences & Ecology↗