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At least 325 records · Page 18

Indirect measurement of N-14 quadrupolar coupling for NH3 intercalated in potassium graphite

A method for indirect measurement of the nuclear quadrupolar coupling was developed and applied to NH3 molecules in the graphite intercalation compound K(NH3)4.3C24, which has a layered structure with alternating carbon and intercalant layers. Three triplets were observed in the H-1 NMR spectra of the compound. The value of the N-14 quadrupolar coupling constant of NH3 (3.7 MHz), determined indirectly from the H-1 NMR spectra, was intermediate between the gas value of 4.1 MHz and the solid-state value of 3.2 MHz. The method was also used to deduce the (H-1)-(H-1) and (N-14)-(H-1) dipolar interactions, the H-1 chemical shifts, and the molecular orientations and motions of NH3.

Tsang, T.↗

SrV 0.3 Fe 0.7 O 2.8 : A Vacancy-Ordered Fe-Based Perovskite Exhibiting Room-Temperature Magnetoresistance

We report room-temperature (RT) magnetoresistance (MR) in a novel Fe-based perovskite, SrV 0.3 Fe 0.7 O 2.8 . This compound contains ordered oxygen vacancies in every fifth primitive perovskite (111)p plane, leading to a layered structure consisting of triple-octahedral and double-tetrahedral layers. Along with the oxygen vacancies, the transition-metal ions are also ordered: the octahedral sites are occupied by 100% of Fe ions, while the tetrahedral sites are occupied by 25% of Fe ions and 75% of V ions. As a result, SrV 0.3 Fe 0.7 O 2.8 forms a magnetically striped lattice in which the octahedral layers with 100% of magnetic Fe ions are separated by the diluted magnetic layer. Finally, the compound exhibits weak ferromagnetism and shows a large negative MR (-5% at 3 T) at RT, despite the small saturation moment (0.4 μB/Fe atom). Thus, this type of layered compound is promising for further large MR by an increase of magnetization through chemical substitution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗

Binary Atomically Dispersed Metal-Site Catalysts with Core–Shell Nanostructures for O 2 and CO 2 Reduction Reactions

Engineering atomically dispersed metal site catalysts with controlled local coordination environments and 3D nanostructures effectively improves the catalytic performance for the oxygen reduction reaction (ORR) and the carbon dioxide reduction reaction (CO 2 RR), which are critical for clean energy conversion and chemical production. Herein, an innovative approach for preparing core-shell nanostructured catalysts with different single-metal sites in the core and the shell, respectively, is developed. In particular, as the shell precursors, covalent organic polymers with a thin layered structure that is polymerized in situ and coated on a metal-doped ZIF-derived carbon core are used, followed by a controlled thermal activation. The selective combination and construction of different metal sites increase active site density in the surface layers, promote structural robustness, facilitate mass/charge transfer, and yield a possible synergy of active sites in the core and the shell. The p-FeNC(shell)@CoNC(core), consisting of a polymerized FeTPPCl-derived carbon layer (p-FeNC) on a Co-doped ZIF-derived carbon (CoNC), exhibits remarkable ORR activity and stability in acidic media along with encouraging durability in H 2 –air fuel cells. Likewise, a p-FeNC(shell)@NiNC(core) catalyst demonstrates outstanding CO 2 RR activity and stability. Hence, integrating two appropriate single-metal sites in core and shell precursors, respectively, can modulate morphological and catalytic properties for a possible synergy toward different electrocatalysis processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing Stress Roughness at Utah FORGE Through Simulation of Hydraulic Fracture Growth During 16A Stage 3 Stimulation

In most geologic formations, the vertical gradient of the minimum horizontal stress (𝜎 h ) exceeds the hydrostatic gradient, often driving hydraulic fractures to propagate upward. However, observations indicate that the upward growth of real hydraulic fractures is less pronounced than theoretical predictions based on smoothly varying 𝜎 h fields. In fact, the layered structure of sedimentary rocks hinders fracture propagation across layers, partially explaining the limited height growth observed in practice (Zoback et al., 2022). While crystalline rocks lack the pervasive layered fabric of sedimentary formations, they still possess structural fabric formed over their geologic history, resulting in inherently "rough" in situ stress fields. Recent studies have identified another key factor: the "roughness" of in situ stress, characterized by temporal, relatively short-wavelength fluctuations superimposed on the overall stress gradient. This stress roughness leads to apparent toughness anisotropy, where the vertical toughness appears significantly larger than the horizontal toughness (P. Fu et al., 2019; Dontsov & Suarez-Rivera, 2021). Neglecting the effects of rock fabric and stress roughness can yield inaccurate predictions of hydraulic fracture geometry and growth rates at larger length scales.

58 GEOSCIENCES↗

Decoupling a Reflecting Layer From Its Support Structure

Mounting decouples thermal distortions of reflective surface so not transmitted to support structure. Reflecting layer consists of aluminum reflecting tiles attached to support structure by flexural mounting bend and twist to accommodate thermal expansion of tiles. Technique useful in microwave-antenna reflectors.

Bamford, R. M.↗

Analysis of epitaxial drift field N on P silicon solar cells

The performance of epitaxial drift field silicon solar cell structures having a variety of impurity profiles was calculated. These structures consist of a uniformly doped P-type substrate layer, and a P-type epitaxial drift field layer with a variety of field strengths. Several N-layer structures were modeled. A four layer solar cell model was used to calculate efficiency, open circuit voltage and short circuit current. The effect on performance of layer thickness, doping level, and diffusion length was determined. The results show that peak initial efficiency of 18.1% occurs for a drift field thickness of about 30 micron with the doping rising from 10 to the 17th power atoms/cu cm at the edge of the depletion region to 10 to the 18th power atoms/cu cm in the substrate. Stronger drift fields (narrow field regions) allowed very high performance (17% efficiency) even after irradiation to 3x10 to the 14th power 1 MeV electrons/sq cm.

Baraona, C. R.↗

Buffer Layer Effects on Tandem InGaAs TPV Devices

Single junction indium gallium arsenide (InGaAs) based TPV devices have demonstrated efficiencies in excess of 20% at radiator temperatures of 1058 C. Modeling suggests that efficiency improvements in single bandgap devices should continue although they will eventually plateau. One approach for extending efficiencies beyond the single bandgap limit is to follow the technique taken in the solar cell field, namely tandem TPV cells. Tandem photovoltaic devices are traditionally composed of cells of decreasing bandgap, connected electrically and optically in series. The incident light impinges upon the highest bandgap first. This device acts as a sieve, absorbing the high-energy photons, while allowing the remainder to pass through to the underlying cell(s), and so on. Tandem devices reduce the energy lost to overexcitation as well as reducing the current density (Jsc). Reduced Jsc results in lower resistive losses and enables the use of thinner and lower doped lateral current conducting layers as well as a higher pitch grid design. Fabricating TPV tandem devices utilizing InGaAs for all of the component cells in a two cell tandem necessitates the inclusion of a buffer layer in-between the high bandgap device (In0.53 Ga0.47As - 0.74eV) and the low bandgap device (In0.66Ga0.34As - 0.63eV) to accommodate the approximately 1% lattice strain generated due to the change in InGaAs composition. To incorporate only a single buffer layer structure, we have investigated the use of the indium phosphide (InP) substrate as a superstrate. Thus the high-bandgap, lattice- matched device is deposited first, followed by the buffer structure and the low-bandgap cell. The near perfect transparency of the high bandgap (1.35eV) iron-doped InP permits the device to be oriented such that the light enters through the substrate. In this paper we examine the impact of the buffer layer on the underlying lattice-matched InGaAs device. 0.74eV InGaAs devices were produced in a variety of configurations both with and without buffer layers. All structures were characterized by reciprocal space x-ray diffraction to determine epilayer composition and residual strain. Electrical characterization of the devices was performed to examine the effect of the buffer on the device performance. The effect of the buffer structure depends upon where it is positioned. When near the emitter region, a 2.6x increase in dark current was measured, whereas no change in dark current was observed when it was near the base region.

Wilt, David M.↗

Thermal structure in the Venus middle cloud layer

Thermal structure measurements obtained by the two Vega balloons show the Venus atmosphere in the middle cloud layer to be near-adiabatic, on the whole; but discrete air masses are present that differ slightly from one another in potential temperature and entropy. The Vega 1 temperatures are 6.5 K warmer than measured by Vega 2 at given pressures. Measurements taken by the Vega 2 lander on descent through these levels agree with the Vega 2 balloon data.

Linkin, V. M.↗

Two-Layer Anti-Reflection Coatings with Optimized Sub-Bandgap Reflection for Solar Modules

The efficiency of a crystalline silicon solar module decreases as its operating temperature rises. Module cooling is possible via selective reflection of sub-bandgap photons so that they are not parasitically absorbed. Selecting from a library of common dielectrics, we numerically optimize the design of two-layer mirrors at the outer glass surface of a crystalline Si solar cell module. The mirrors are designed to maximize the annual energy yield of a module by both reflecting light below the bandgap and enhancing the transmission of light above the bandgap. Combined ray-tracing and finite element simulations determine the power output and temperature of the module over time. Since any two-layer mirror would replace a conventional single-layer glass anti-reflection coating on the module glass, we study the ability of a two-layer structure to improve on a single-layer coating. The best two-layer designs improve the annual energy yield over a module with a glass anti-reflection coating and reduce the module operating temperature.

14 SOLAR ENERGY↗

Going beyond Intercalation Capacity of Aqueous Batteries by Exploiting Conversion Reactions of Mn and Zn electrodes for Energy‐Dense Applications

Abstract The recent trend in zinc (Zn) anode aqueous batteries has been to explore layered structures like manganese dioxides and vanadium oxides as Zn‐ion intercalation hosts. These structures, although novel, face limitations like their layered counterparts in lithium (Li)‐ion batteries, where the capacity is limited to the host's intercalation capacity. In this paper, a new strategy is proposed in enabling new generation of energy dense aqueous‐based batteries, where the conversion reactions of rock salt/spinel manganese oxides and carbon nanotube‐nested nanosized Zn electrodes are exploited to extract significantly higher capacity compared to intercalation systems. Accessing the conversion reactions allows to achieve high capacities of 750 mAh g −1 (≈30 mAh cm −2 ) from manganese oxide (MnO) and 810 mAh g −1 (≈30 mAh cm −2 ) from nanoscale Zn anodes, respectively. The high areal capacities help to attain unprecedented energy densities of 210 Wh per L‐cell and 320 Wh per kg‐total (398 Wh per kg‐active) from aqueous MnO|CNT‐Zn batteries, which allows an assessment of its viable use in a small‐scale automobile.

Yadav, Gautam G.↗

Microstructures and Mechanical Properties of Resistance Spot-Welded Steel/Aluminum Alloy Joints with Process Tapes

The microstructure and mechanical property of resistance spot-welded joints of steel and aluminum were studied by using process tapes. The steel/aluminum joint consists mainly of aluminum nugget and interface zone. The liquid nugget solidification has an epitaxial growth characteristic, and the interface zone displays a double-layer structure, Fe{sub 2}Al{sub 5} layer at steel side and Fe{sub 4}Al{sub 13} layer at aluminum nugget side. Compared with joints without process tape, the joint nugget diameter and tensile shear load increased by 35.45 and 10.98%, respectively, and its indentation ratio decreased by 56.25% due to the process tapes increasing heat input, producing larger nugget diameter and continuous interface layer, and protecting against deep indentation. The joining area of intermetallic layer and aluminum nugget is weak link in the joint. It is favorable to use the process tapes for improving welding quality, raising joint strength, and energy saving.

36 MATERIALS SCIENCE↗

Formation of diamonds in laser-compressed hydrocarbons at planetary interior conditions

The effects of hydrocarbon reactions and diamond precipitation on the internal structure and evolution of icy giant planets such as Neptune and Uranus have been discussed for more than three decades. Inside these celestial bodies, simple hydrocarbons such as methane, which are highly abundant in the atmospheres, are believed to undergo structural transitions that release hydrogen from deeper layers and may lead to compact stratified cores. Indeed, from the surface towards the core, the isentropes of Uranus and Neptune intersect a temperature–pressure regime in which methane first transforms into a mixture of hydrocarbon polymers, whereas, in deeper layers, a phase separation into diamond and hydrogen may be possible. Here in this paper, we show experimental evidence for this phase separation process obtained by in situ X-ray diffraction from polystyrene (C 8 H 8 ) n samples dynamically compressed to conditions around 150 GPa and 5,000 K; these conditions resemble the environment around 10,000 km below the surfaces of Neptune and Uranus. Our findings demonstrate the necessity of high pressures for initiating carbon–hydrogen separation and imply that diamond precipitation may require pressures about ten times as high as previously indicated by static compression experiments. In conclusion, our results will inform mass–radius relationships of carbon-bearing exoplanets, provide constraints for their internal layer structure and improve evolutionary models of Uranus and Neptune, in which carbon–hydrogen separation could influence the convective heat transport.

79 ASTRONOMY AND ASTROPHYSICS↗

Topotaxially grown composite cathodes for cobalt-free high-energy long-life Li-ion batteries

The vehicle industry’s increasing demand for electrification necessitates the removal of expensive and rare cobalt from current high-energy batteries. However, eliminating cobalt poses challenges due to its vital role in maintaining the layered structural ordering and cycling stability of commonly used Li(NiMnCo)O 2 cathodes. As an alternative to conventional layered oxide designs, we report a lithium nickelate cathode with a composite structure comprising major stoichiometric layered and minor rocksalt phases within the same oxygen lattice. This material outperforms conventional designs by maintaining stable battery operation at voltages up to 4.8 V vs. Li|Li + , with 88% capacity retention after 1000 cycles at 2C. The topotaxial-growth-enabled interlock between the two components mitigates chemo-mechanical degradation, offering a promising pathway to cobalt-free cathodes. Additionally, we reveal a miscibility gap in the Li-Ni-O system that enables kinetic adjustment of composition and structure during sintering, thereby tuning the functionality of high-energy cathodes.

25 ENERGY STORAGE↗

Hydrogen Effect on Electron-Phonon Interactions in L1{sub 0} FePd

The effect of H position in L1{sub 0}FePd magnetic equiatomic layered structure on electron-phonon interactions is studied via ab initio pseudopotentials density functional approach in the general gradient approximation. The structures investigated are L1{sub 0}FePd (parent structure), and the specific hydrides 2(FePd)1H (H@Fe layer) and 2(FePd)2H (H@Pd layer). At ground state (0 K), electronic band structure results demonstrate the emergence of Fermi surfaces (FS) in topologies of small isolated multipockets in the hydrides. Using the harmonic approximation I find the phonon energy dispersion of parent and H@Fe simple and classical but for H@Pd complex. I linked this latter structure to its topology of FS, known as Kohn anomaly. Using McMillan-Eliashberg model, I get superconducting transition temperature (T{sub c}) values ≈ 0.00 K, 3.48 K, and 19.75 K for the parent, H@Fe and H@Pd respectively. Therefore, these hypothetical hydrides prove that H position in the structure has a direct influence on T{sub c} values and consequently the suppression of magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Geometric frustration of Jahn–Teller order in the infinite-layer lattice

The Jahn–Teller effect, in which electronic configurations with energetically degenerate orbitals induce lattice distortions to lift this degeneracy, has a key role in many symmetry-lowering crystal deformations. Lattices of Jahn–Teller ions can induce a cooperative distortion, as exemplified by LaMnO 3 . Although many examples occur in octahedrally or tetrahedrally coordinated transition metal oxides due to their high orbital degeneracy, this effect has yet to be manifested for square-planar anion coordination, as found in infinite-layer copper, nickel, iron and manganese oxides. Here, for this work, we synthesize single-crystal CaCoO 2 thin films by topotactic reduction of the brownmillerite CaCoO 2.5 phase. We observe a markedly distorted infinite-layer structure, with ångström-scale displacements of the cations from their high-symmetry positions. This can be understood to originate from the Jahn–Teller degeneracy of the d xz and d yz orbitals in the d 7 electronic configuration along with substantial ligand–transition metal mixing. A complex pattern of distortions arises in a $2\sqrt2$ x $2\sqrt2$ x $1$ tetragonal supercell, reflecting the competition between an ordered Jahn–Teller effect on the CoO 2 sublattice and the geometric frustration of the associated displacements of the Ca sublattice, which are strongly coupled in the absence of apical oxygen. As a result of this competition, the CaCoO 2 structure forms an extended two-in–two-out type of Co distortion following ‘ice rules’.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of Ca Insertion into α-MoO 3 Nanoparticles for High Capacity Ca-Ion Cathodes

Calcium-ion batteries (CIBs) are a promising alternative to lithium-ion batteries (LIBs) due to the low redox potential of calcium metal and high abundance of calcium compounds. Due to its layered structure, α-MoO 3 is regarded as a promising cathode host lattice. While studies have reported that α-MoO 3 can reversibly intercalate Ca ions, limited electrochemical activity has been noted, and its reaction mechanism remains unclear. Here, we re-examine Ca insertion into α-MoO 3 nanoparticles with a goal to improve reaction kinetics and clarify the storage mechanism. The α-MoO 3 electrodes demonstrated a specific capacity of 165 mA h g –1 centered near 2.7 V vs Ca 2+ /Ca, stable long-term cycling, and good rate performance at room temperature. Furthermore, this work demonstrates that, under the correct conditions, layered oxides can be a promising host material for CIBs and renews prospects for CIBs.

36 MATERIALS SCIENCE↗

Crystallography, chemistry and structural disorder in the new high-Tc Bi-Ca-Sr-Cu-O superconductor

Diffraction experiments are reported which indicate that the new Bi-Ca-Sr-Cu-O layer-structure superconductor possesses a primitive orthorhombic unit cell with probable space group Pnnn. The material exhibits severe structural disorder which is primarily related to stacking within the layers. The apparent orthorhombic structure is an average resulting from orthorhombic material mixed with monoclinic domains in two twinned orientations. Two distinct types of structural disorder that are common in materials synthesized to date are also described. This disorder complicates the crystallographic analysis and suggests that X-ray and neutron diffraction methods may yield only an average structure.

Veblen, D. R.↗