Local and Bulk Probe of Vanadium-Substituted α-Manganese Oxide (α-KxVyMn8-yO16) Lithium Electrochemistry
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99 GENERAL AND MISCELLANEOUS↗
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Fabrication and Characterization of Poly(lactic acid) Biocomposites Reinforced by Calcium Sulfate Whisker
The biodegradable poly(lactic acid) (PLA) composites filled with calcium sulfate whisker (CSW) were fabricated via melt-blending and subsequent injection molding. Surface organification of γ-aminopropyltriethoxysilane (APTES) on CSW was applied to accelerate the wettability of PLA to CSW. The mechanical properties, morphological structures, crystallization behaviors and thermal stabilities of PLA/CSW composites were investigated in detail. Results showed that modification of APTES changed the surface morphologies and element compositions, helping to form the well bonded interfaces. By adding CSW, the elastic modulus of PLA/CSW composites presented a sustained increment, while tensile strength, elongation at break and impact toughness were increased first and then decreased. The presence of CSW impeded the melt-crystallization but accelerated the cold-crystallization process. On the whole, the actual crystallinity for the composites was suppressed except for the case with 20% CSW. The thermal stability was enhanced by CSW as expected, and all the samples showed the exact same reaction order (n = 1) according to Carrasco method. Nevertheless, the activation energies were declined, indicating CSW was in favor of thermal decomposition of PLA phases. Finally, it was interestingly found that CSW could improve the comprehensive properties of PLA without deteriorating the processibility.
36 MATERIALS SCIENCE↗
Modified Magnetic and Electrical Properties of Perovskite-Spinel Multiferroic Composites
Multiferroic composite samples (1 − x) Bi{sub 0.9}Pr{sub 0.1}FeO{sub 3}–xNi{sub 0.5}Co{sub 0.5}Fe{sub 2}O{sub 4} for x = 0, 0.1, 0.2, 0.3, and 1.0 were synthesized by sol-gel auto-combustion method. Detailed investigations were made on the structural, magnetic, and electrical properties of these composites. The X-ray diffraction (XRD) patterns confirm the co-existence of perovskite BPFO and spinel ferrite NCFO without any impurity phase. The average particle size of BPFO and NCFO nanoparticles is nearly equal to 110 nm and 35 nm respectively which are confirmed by XRD and transmission electron microscopy (TEM) analysis. Structural and surface morphology are studied by scanning electron microscopy (SEM). The dielectric properties of the composites are also studied at room temperature. The saturation and remnant magnetization are found to increase with increase in NCFO weight percentage in the composites. The saturation magnetization (Ms) values are 3.38 emu/g, 8.65 emu/g, and 13.87 emu/g and coercivity (Hc) values are 936.52 Oe, 1058.12 Oe, and 1046.77 Oe for BPFO-NCFO 1, 2, and 3 composite samples respectively. The incorporation of BPFO and NCFO enhances the multiferroic properties in the present composite materials which are quite promising for applications point of view.
36 MATERIALS SCIENCE↗
On the correlation between the porous structure and the electrochemical response of powdered and monolithic carbon aerogels as electrodes for capacitive deionization
The combined effect of resorcinol/catalyst (100≤R/C≤800) and resorcinol/water (0.04≤R/W≤0.13) molar ratio on the textural and capacitive properties of carbon aerogels with potential application for capacitive deionization has been evaluated. Activated and pyrolyzed aerogels were synthesized by the sol-gel polymerization of resorcinol-formaldehyde mixtures and dried in supercritical conditions. Data show that high R/C and R/W molar ratios lead to materials with large pores in the mesopore range, whereas the surface area and micropore volumes remain somewhat the same. The activation of the aerogels increased the differences in the specific surface and micropore volumes due to the development of microporosity. This effect was more remarkable for the samples with low R/C whatever the R/W ratio, indicating that the carbon aerogel obtained using high amounts of catalyst are more prone to be activated. Regarding the electrochemical features of the aerogels, low capacitance values were measured in aerogels combining low R/W and high R/C and reciprocally low R/C and high R/W molar ratios, due to their higher resistance. Polarization resistances were found to be slightly higher for the pyrolyzed than for activated aerogels, and followed a decreasing trend with the mesoporosity, indicating the outstanding contribution of the mesoporous network to provide a good kinetic response. The desalting capacity of monolithic aerogels showed a simultaneous dependence with the surface area and the resistivity of the electrodes, pointing out the importance of performing electrochemical measurements in adequate cell configurations (i.e., desalting units) upon the intended application. - Graphical abstract: The textural properties of carbon aerogels are strongly influenced by the synthesis parameters precursor to catalyst (R/C) and water (R/C) ratios. The volumetric capacitance measured in a symmetric cell with monolithic electrodes of carbon aerogel strongly correlates with both surface area and electrical resistivity. - Highlights: • Influence of the synthesis conditions on the properties of carbon aerogels is reported. • Specific surface decreases in the activated samples when either R/C or R/W increase. • An enhanced decrease of the capacitance was observed when R/C and R/W increase. • Ohmic resistance of the electrodes that strongly depends on the R/W and R/C. • Electrosorption capacity is successfully correlated to surface area and resistivity.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Extrusion of Unhomogenized Castings of 7075 Aluminum via ShAPE
Extrusion of unhomogenized castings of 7075 aluminum (Al) alloy has been accomplished using shear assisted processing and extrusion (ShAPE). The simultaneous plastic deformation and heat generation during ShAPE rapidly fracture and dissolve interdendritic and intragranular secondary phases of Al-Zn-Mg-Cu, accomplishing homogenization in seconds rather than many hours in a furnace prior to extrusion. ShAPE thereby eliminates the energy-intensive and time-consuming homogenization step required to prepare as-cast microstructures for conventional extrusion. Concurrently, extensive grain refinement occurs due to gradient activation of dynamic recrystallization during ShAPE, which facilitates a threefold increase in extrusion speed compared to the conventional extrusion method. Evident enhancement of the mechanical properties of ShAPE+T6 samples is achieved, compared to the ASTM standard values for conventional extrusion products. The microstructural evolution pathway, involving the processes of grain refinement and secondary particle dissolution, is explained using scanning and transmission electron microscopy.
36 MATERIALS SCIENCE↗
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms
This study examines the effectiveness of generative models in drug discovery, material science, and polymer science, aiming to overcome constraints associated with traditional inverse design methods relying on heuristic rules. Generative models generate synthetic data resembling real data, enabling deep learning model training without extensive labeled datasets. They prove valuable in creating virtual libraries of molecules for material science and facilitating drug discovery by generating molecules with specific properties. While generative adversarial networks (GANs) are explored for these purposes, mode collapse restricts their efficacy, limiting novel structure variability. To address this, we introduce a masked language model (LM) inspired by natural language processing. Although LMs alone can have inherent limitations, we propose a hybrid architecture combining LMs and GANs to efficiently generate new molecules, demonstrating superior performance over standalone masked LMs, particularly for smaller population sizes. This hybrid LM-GAN architecture enhances efficiency in optimizing properties and generating novel samples.
97 MATHEMATICS AND COMPUTING↗
Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu 12 Sb 4 S 13x Se x Solid Solutions
Abstract not provided
Lu, Xu↗
Single Crystalline Na 0.67 Ni 0.33 Mn 0.67 O 2 Positive Electrode Material via Molten Salt Synthesis for Sodium Ion Batteries
P2-layered Na 0.67 Ni 0.33 Mn 0.67 O 2 (NNMO) has emerged as a promising positive electrode material for sodium ion batteries due to its appealing electrochemical properties. Synthesis of polycrystalline NNMO (PC-NNMO) materials through conventional calcination of solid precursors remains the prevailing method, where heating occurs in a dry environment with air or O 2 . On the other hand, the molten salt method, where precursors are submerged in molten salt medium during calcination, emerged in recent years to be a scalable technique for more controlled crystal growth and uniform morphology in a variety of materials. Here, we utilize the molten salt method to synthesize single crystalline NNMO (SC-NNMO) materials with enhanced electrochemical properties. The SC-NNMO material exhibits an initial specific discharge capacity of 95 mAh g –1 at a 0.1C rate, retaining approximately 88.5% of its capacity after 100 cycles over a wide voltage range of 2.0–4.2 V. Furthermore, SC-NNMO maintains a capacity retention of 83.9% after 300 cycles at a 1C rate compared to 66.6% for PC-NNMO, indicating excellent long-term cycling stability. This stability is further confirmed by the performance of an SC-NNMO//hard carbon full cell, which retains 90.3% of its capacity after 200 cycles at 1C within a voltage window of 1.9–4.1 V. The enhancement in stability of the SC-NNMO sample is attributed to the single crystalline structure suppressing the undesired P2–O2 phase transition at high voltage. This study also presents an easy, efficient, and straightforward molten salt process for SC-NNMO material synthesis, offering valuable insights into the potential application of such methodology for the large-scale, cost-effective production of various sodium-layered transition metal oxide positive electrode materials for SIBs.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
High-Density Ultra-small Clusters and Single-Atom Fe Sites Embedded in Graphitic Carbon Nitride (g-C 3 N 4 ) for Highly Efficient Catalytic Advanced Oxidation Processes
Ultra-small metal clusters have attracted great attention owing to their superior catalytic performance and extensive application in heterogeneous catalysis. However, the synthesis of high-density metal clusters is very challenging due to their facile aggregation. In this work, one-step pyrolysis was used to synthesize ultra-small clusters and single-atom Fe sites embedded in graphitic carbon nitride with high density (iron loading up to 18.2 wt %), evidenced by high-angle annular dark field-scanning transmission electron microscopy, X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and 57 Fe Mössbauer spectroscopy. The catalysts exhibit enhanced activity and stability in degrading various organic samples in advanced oxidation processes. The drastically increased metal site density and stability provide useful insights into the design and synthesis of cluster catalysts for practical application in catalytic oxidation reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spin-exchange carrier multiplication in manganese-doped colloidal quantum dots
Abstract Carrier multiplication is a process whereby a kinetic energy of a carrier relaxes via generation of additional electron–hole pairs (excitons). This effect has been extensively studied in the context of advanced photoconversion as it could boost the yield of generated excitons. Carrier multiplication is driven by carrier–carrier interactions that lead to excitation of a valence-band electron to the conduction band. Normally, the rate of phonon-assisted relaxation exceeds that of Coulombic collisions, which limits the carrier multiplication yield. Here we show that this limitation can be overcome by exploiting not ‘direct’ but ‘spin-exchange’ Coulomb interactions in manganese-doped core/shell PbSe/CdSe quantum dots. In these structures, carrier multiplication occurs via two spin-exchange steps. First, an exciton generated in the CdSe shell is rapidly transferred to a Mn dopant. Then, the excited Mn ion undergoes spin-flip relaxation via a spin-conserving pathway, which creates two excitons in the PbSe core. Due to the extremely fast, subpicosecond timescales of spin-exchange interactions, the Mn-doped quantum dots exhibit an up-to-threefold enhancement of the multiexciton yield versus the undoped samples, which points towards the considerable potential of spin-exchange carrier multiplication in advanced photoconversion.
36 MATERIALS SCIENCE↗
Amorphization and reduction of thermal conductivity in porous silicon by irradiation with swift heavy ions
In this article, we demonstrate that the thermal conductivity of nanostructured porous silicon is reduced by amorphization and also that this amorphous phase in porous silicon can be created by swift (high-energy) heavy ion irradiation. Porous silicon samples with 41%-75% porosity are irradiated with 110 MeV uranium ions at six different fluences. Structural characterisation by micro-Raman spectroscopy and SEM imaging show that swift heavy ion irradiation causes the creation of an amorphous phase in porous Si but without suppressing its porous structure. We demonstrate that the amorphization of porous silicon is caused by electronic-regime interactions, which is the first time such an effect is obtained in crystalline silicon with single-ion species. Furthermore, the impact on the thermal conductivity of porous silicon is studied by micro-Raman spectroscopy and scanning thermal microscopy. The creation of an amorphous phase in porous silicon leads to a reduction of its thermal conductivity, up to a factor of 3 compared to the non-irradiated sample. Therefore, this technique could be used to enhance the thermal insulation properties of porous Si. Finally, we show that this treatment can be combined with pre-oxidation at 300 Degree-Sign C, which is known to lower the thermal conductivity of porous Si, in order to obtain an even greater reduction.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Ferromagnetic (Mn, N)-codoped ZnO nanopillars array: Experimental and computational insights
To reveal the mechanism responsible for ferromagnetism in transition metal and hole codoped oxide semiconductors, we carry out a comparative study on Mn-doped and (Mn, N)-codoped ZnO nanopillars. Compared with Mn-doped ZnO samples, (Mn, N)-codoped ZnO nanopillars exhibit an enhanced room temperature ferromagnetism. The modulation of bound magnetic polarons via Mn and N codoping corroborates the correlation between the ferromagnetism and hole carriers, which is also verified by first-principles density functional theory calculations. Our study suggests that the electronic band alteration as a result of codoping engineering plays a critical role in stabilizing the long-range magnetic orderings.
36 MATERIALS SCIENCE↗
Facile synthesis, structural characterization, and photoluminescence mechanism of Dy{sup 3+} doped YVO{sub 4} and Ca{sup 2+} co-doped YVO{sub 4}:Dy{sup 3+} nano-lattices
Light plays a vital role in the evolution of life. From sunlight to candle-light and then to other form of lighting devices, human beings are utilizing light since time immemorial. Lighting devices such as conventional incandescent lamp and fluorescent lamp have been replaced by Light Emitting Diodes (LEDs) for the later is cheap, durable, etc. Now-a-days, phosphor converted LEDs have been burning issues in the fabrication of lighting devices. Especially, lanthanide ion(s) doped phosphors are of great interest for the same. However, doped phosphors have a limitation of luminescence quenching, i.e., instead of increasing luminescence on increasing dopant concentration, the luminescence decreases. Therefore, it must be rectified by one or other means so as to get maximum desirable intensity for uses in display or lighting devices. In the present work, YVO{sub 4}:Dy{sup 3+} and YVO{sub 4}:Dy{sup 3+}/Ca{sup 2+} nano-lattices are synthesized by a facile technique. Structural characterizations such as x-ray diffraction, SEM, TEM, HRTEM, and Selected Area Electron Diffraction (SAED) of the samples are reported. Photoluminescence (PL) excitation and emission, enhanced mechanism, and lifetime are thoroughly discussed. PL intensity of the quenched YVO{sub 4}:Dy{sup 3+} is made increased up to 432.63% by Ca{sup 2+} co-doping. Role of the Ca{sup 2+} on the luminescence enhanced mechanism of YVO{sub 4}:Dy{sup 3+}/Ca{sup 2+} is elucidated.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Enhancement in magnetic properties of magnesium substituted bismuth ferrite nanoparticles
We report a potential way to effectively improve the magnetic properties of BiFeO{sub 3} (BFO) nanoparticles through Mg{sup 2+} ion substitution at the Fe-sites of BFO lattice. The high purity and structural changes induced by Mg doping are confirmed by X-ray powder diffractometer and Raman spectra. Enhanced magnetic properties are observed in Mg substituted samples, which simultaneously exhibit ferromagnetic and superparamagnetic properties at room temperature. A physical model is proposed to support the observed ferromagnetism of Mg doped samples, and the superparamagnetic properties are revealed by the temperature dependent magnetization measurements. The improved magnetic properties and soft nature obtained by Mg doping in BFO nanoparticles demonstrate the possibility of BFO nanoparticles to practical applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Improved lifetime of a high spin polarization superlattice photocathode
Negative Electron Affinity (NEA) activated surfaces are required to extract highly spin-polarized electron beams from GaAs-based photocathodes, but they suffer extreme sensitivity to poor vacuum conditions that results in rapid degradation of quantum efficiency. We report on a series of unconventional NEA activations on surfaces of bulk GaAs with Cs, Sb, and O 2 using different methods of oxygen exposure for optimizing photocathode performance. Additionally, one order of magnitude improvement in lifetime with respect to the standard Cs–O 2 activation is achieved without significant loss of electron spin polarization and quantum efficiency by codepositing Cs, Sb, and O 2 . A strained GaAs/GaAsP superlattice sample activated with the codeposition method demonstrated similar enhancement in lifetime near the photoemission threshold while maintaining 90% spin polarization.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Kinetics of short-range order formation in GeSn alloy: MBE vs CVD
Recently, short-range order (SRO) has attracted significant attention, challenging the conventional view of the atomic positions in alloys being random. Furthermore, the presence of SRO has been predicted to have profound effects on the electronic and topological properties of group-IV alloys, offering a different direction in designing group-IV materials for photoelectronic and quantum devices. However, due to the limited understanding of the formation mechanisms, developing effective methods to manipulate SRO in epitaxy is still challenging. To address this, we propose a mechanism for the GeSn alloy, revealing that surface diffusion plays a key role in SRO formation. Building on this mechanism, we show that the distinct surface conditions in MBE and CVD lead to the formation of SRO with enhanced Sn–Sn pairing in MBE-grown samples, while CVD-grown samples remain random alloys. Furthermore, our findings provide an initial understanding of the kinetic process of SRO formation, providing guidance for the design of experiments to manipulate SRO.
Alloys↗
THE MOST METAL-POOR STARS. III. THE METALLICITY DISTRIBUTION FUNCTION AND CARBON-ENHANCED METAL-POOR FRACTION , ,
We examine the metallicity distribution function (MDF) and fraction of carbon-enhanced metal-poor (CEMP) stars in a sample that includes 86 stars with [Fe/H] {<=} -3.0, based on high-resolution, high signal-to-noise spectroscopy, of which some 32 objects lie below [Fe/H] = -3.5. After accounting for the completeness function, the 'corrected' MDF does not exhibit the sudden drop at [Fe/H] = -3.6 that was found in recent samples of dwarfs and giants from the Hamburg/ESO survey. Rather, the MDF decreases smoothly down to [Fe/H] = -4.1. Similar results are obtained from the 'raw' MDF. We find that the fraction of CEMP objects below [Fe/H] = -3.0 is 23% {+-} 6% and 32% {+-} 8% when adopting the Beers and Christlieb and Aoki et al. CEMP definitions, respectively. The former value is in fair agreement with some previous measurements, which adopt the Beers and Christlieb criterion.
79 ASTRONOMY AND ASTROPHYSICS↗
Variation of effective filament diameter, irreversibility field, anisotropy, and pinning efficiency in Bi-2212 round wires
Abstract In recent years Bi 2 Sr 2 CaCu 2 O x (Bi-2212) received increasing attention due to its round wire multifilamentary architecture, a unique feature in high- T c superconductor. In fact, round wires are preferable for magnet designs, including solenoids for nuclear magnetic resonance (NMR) or research purpose and accelerator magnets. However, due to the narrow over-pressure heat treatment conditions necessary to obtain high J c and to the peculiar microstructure of Bi-2212 wires, a full understanding of the correlations between the different properties has not yet been developed. In this paper we investigate the effect of a vital part of Bi-2212 optimization, the maximum heat-treatment temperature T max in the range of 885 °C–896 °C, on the variations of J c , effective filament diameter d eff , anisotropy γ , INTER- and intra-grain irreversibility fields and pinning energies U 0 , all critical parameters in unravelling the complex mix of vortex pinning and connectivity that ultimately determines the critical current density. We found that d eff of the higher J c wires heat-treated at lower temperature is much smaller than for the lower J c wires. Moreover, a systematic increase of the irreversibility field and a decrease of the intrinsic Bi-2212 anisotropy underpins the higher J c . The analysis of the pinning energies reveals that there is little sample-to-sample variation in the INTER-grain pinning, whereas in all samples the intra-grain pinning has an enhancement below ∼40–45 K becoming more and more evident with increasing J c . These results suggest that the overall J c performance are not only related to the wire microstructure and connectivity, which obviously affect the INTER-grain properties, but they are also intimately related to the intrinsic and intra-grain properties such as γ and U 0 .
Physics↗