Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

Tuning of the magnetic interaction plays the vital role in reducing the clustering of magnetic dopant in diluted magnetic semiconductors(DMS).Due to the not well understood magnetic mechanism and the interplay between different magnetic mechanisms,no efficient and universal tuning strategy is proposed at present.Here,the magnetic interactions and formation energies of isovalent-doped(Mn) and aliovalent(Cr)-doped LiZnAs are studied based on density functional theory(DFT).It is found that the dopant–dopant distance-dependent magnetic interaction is highly sensitive to the carrier concentration and carrier type and can only be explained by the interplay between two magnetic mechanisms,i.e.,superexchange and Zener’s p–d exchange model.Thus,the magnetic behavior and clustering of magnetic dopant can be tuned by the interplay between two magnetic mechanisms.The insensitivity of the tuning effect to U parameter suggests that our strategy could be universal to other DMS.

Heteroatom dopant strategy triggered high-potential plateau to non-graphitized carbon with highly disordered microstructure for high-performance sodium ion storage

Non-graphitized carbon(NGC)has been extensively utilized as carbonaceous anode in sodium-ion batteries(SIBs).However,more optimization to achieve competitive capacity and stability is still challenging for SIBs.In the study,the dopant strategy is utilized to construct nitrogen/sulfur-doped non-graphitized carbon(N-NGC or S-NGC)shell decorated on three-dimensional graphene foam(GF)as a self-support electrode.The highly disordered microstructures of heteroatom doped carbons are produced by applying a low-temperature pyrolysis treatment to precursors containing nitrogen and sulfur.The DFT calculations of Na-ion adsorption energies at diverse heteroatom sites show marginal-S,pyrrolic N and pyridinic N with more intensive Na-ion adsorption ability than middle-S,C=O and pristine carbon.The N-NGC with dominant small graphitic regions delivers adsorption ability to Na-ion,while the S-NGC with significant single carbon lattice stripes demonstrates redox reaction with Na-ion.Evidently,in comparison with only adsorption-driven slope regions at high potential for N-NGC,the redox reaction-generated potentialplateau enables non-graphitized S-NGC superior discharge/charge capacity and cycle-stability in the slope region.This work could provide deep insight into the rational design of non-graphitized carbon with rich microstructure and composition.

The strain rate sensitive and anisotropic behavior of rare-earth magnesium alloy ZEK100 sheet

To overcome the limitation in formability at room temperature,manufacturers have developed magnesium alloys with remarkable properties by adding rare-earth elements.The rare-earth magnesium alloys behave differently from the conventional alloys,especially with respect to their coupled anisotropic and strain rate sensitive behavior.In the current work,such behavior of the rare-earth Mg alloy ZEK100 sheet at room temperature is investigated with the aid of the elastic viscoplastic self-consistent polycrystal plasticity model.Different strain rate sensitivities(SRSs)for various deformation modes are employed by the model to simulate the strain rate sensitive behaviors under different loading directions and loading rates.Good agreement between the experiments and simulations reveals the importance and necessity of using different SRSs for each deformation mode in hexagonal close-packed metals.Furthermore,the relative activities of each deformation mode and the texture evolution during different loadings are discussed.The anisotropic and strain rate sensitive behavior is ascribed to the various operating deformation modes with different SRSs during loading along different directions.

钙钛矿太阳能电池中无掺杂聚合物空穴传输材料研究进展

基于传统空穴传输材料(HTM)的钙钛矿太阳能电池(PSC)已经实现了超过25%的能量转换效率,然而这些HTM通常需要添加吸湿性掺杂剂来实现高迁移率和可加工性,从而降低了器件稳定性。为解决该问题,无掺杂HTM受到广泛关注。总结了近年来用于高效PSC的无掺杂聚合物HTM的结构和性能,并分析了其中的构效关系,提出了高效无掺杂聚合物HTM的结构设计原理,并展望了未来的发展趋势。

铝掺杂氧化锌纳米粉末制备及其对PET的抗静电改性

采用化学共沉淀法制备了不同含量的Al单元掺杂氧化锌(AZO)纳米粉体,并将自制的纳米AZO粉末用于聚对苯二甲酸乙二酯(PET)制备,以提高PET的抗静电性能。利用X射线行射、扫描电子显微镜、热重分析、表面电阻测试仪等测试手段,探究了Al单元掺杂对AZO粉体结构、形貌及电性能的影响。在PET制备过程中加入AZO,探究AZO对PET抗静电性能的影响。结果表明:所制备的AZO纳米粉体为结晶度良好的六方纤锌矿结构。Al掺杂浓度影响AZO粉体形貌、晶体结构及电性能。随着Al掺杂浓度的增加,粉体的结晶质量降低,电性能先变好后变差,粉体尺寸变大,出现团聚、结块现象。适度的Al掺杂可使AZO电阻率达到最低,改善AZO的导电性能。在Al掺杂浓度为2%时,AZO纳米粉体的电性能最佳,电阻率为5.3×10^(4)Ω/m^(2)。使用制备的AZO纳米粉末作为导电填料能有效改善PET的抗静电性能,降低PET/AZO复合材料的表面电阻率,使材料由绝缘体转变为静电耗散体,抗静电性能增强。AZO填充量在0.005%时复合材料的表面电阻率最低,为1.16×10^(10)Ω/m^(2)。

Temperature-sensing array using the metal-to-insulator transition of Nd_(x)Sm_(1-x)NiO_(3)

Rare-earth nickelates(RENiO_(3))show widely tunable metal-to-insulator transition(MIT)properties with ignorable variations in lattice constants and small latent heat across the critical temperature(TMIT).Particularly,it is worth noting that compared with the more commonly investigated vanadium oxides,the MIT of RENiO_(3)is less abrupt but usually across a wider range of temperatures.This sheds light on their alternative applications as negative temperature coefficient resistance(NTCR)thermistors with high sensitivity compared with the current NTCR thermistors,other than their expected use as critical temperature resistance thermistors.In this work,we demonstrate the NTCR thermistor functionality for using the adjustable MIT of Nd_(x)Sm_(1-x)NiO_(3)within 200–400 K,which displays larger magnitudes of NTCR(e.g.,more than 7%/K)that is unattainable in traditional NTCR thermistor materials.The temperature dependence of resistance(R–T)shows sharp variation during the MIT of Nd_(x)Sm_(1-x)NiO_(3)with no hysteresis via decreasing the Nd content(e.g.,x≤0.8),and such a R–T tendency can be linearized by introducing an optimum parallel resistor.The sensitive range of temperature can be further extended to 210–360 K by combining a series of Nd_(x)Sm_(1-x)NiO_(3)with eight rare-earth co-occupation ratios as an array,with a high magnitude of NTCR(e.g.,7%–14%/K)covering the entire range of temperatures.

Mg/Fe site-specific dual-doping to boost the performance of cobalt-free nickle-rich layered oxide cathode for high-energy lithium-ion batteries

Layer-type LiNi0.9Mn0.1O2is promising to be the primary cathode material for lithium-ion batteries(LIBs)due to its excellent electrochemical performance.Unfortunately,the cathode with high nickel content suffers from severely detrimental structural transformation that causes rapid capacity attenuation.Herein,site-specific dual-doping with Fe and Mg ions is proposed to enhance the structural stability of LiNi0.9Mn0.1O2.The Fe3+dopants are inserted into transition metal sites(3b)and can favorably provide additional redox potential to compensate for charge and enhance the reversibility of anionic redox.The Mg ions are doped into the Li sites(3a)and serve as O_(2)^(-)-Mg^(2+)-O_(2)^(-)pillar to reinforce the electrostatic cohesion between the two adjacent transition-metal layers,which further suppress the cracking and the generation of harmful phase transitions,ultimately improving the cyclability.The theoretical calculations,including Bader charge and crystal orbital Hamilton populations(COHP)analyses,confirm that the doped Fe and Mg can form stable bonds with oxygen and the electrostatic repulsion of O_(2)^(-)-O_(2)^(-)can be effectively suppressed,which effectively mitigates oxygen anion loss at the high delithiation state.This dual-site doping strategy offers new avenues for understanding and regulating the crystalline oxygen redox and demonstrates significant potential for designing high-performance cobalt-free nickel-rich cathodes.

High-temperature corrosion of sintered RE_(2)Si_(2)O_(7)(RE=Yb and Ho)environmental barrier coating materials by volcanic ash

Rare-earth silicates are promising environmental barrier coatings(EBCs)that can protect SiC_(f)/Si C_(m)substrates in next-genera tion gas turbine blades.Notably,RE_(2)Si_(2)O_(7)(RE=Yb and Ho)shows potential as an EBC due to its coefficient of thermal expansion(CTE)compatible with substrates and high resistance to water vapor corrosion.The target operating temperature for next-generation tur bine blades is 1400°C.Corrosion is inevitable during adhesion to molten volcanic ash,and thus,understanding the corrosion behavior o the material is crucial to its reliability.This study investigates the high-temperature corrosion behavior of sintered RE_(2)Si_(2)O_(7)(RE=Yb and Ho).Samples were prepared using a solid-state reaction and hot-press method.They were then exposed to volcanic ash at 1400°C for 224,and 48 h.After 48 h of exposure,volcanic ash did not react with Yb_(2)Si_(2)O_(7)but penetrated its interior,causing damage.Meanwhile Ho_(2)Si_(2)O_(7)was partially dissolved in the molten volcanic ash,forming a reaction zone that prevented volcanic ash melts from penetrating the interior.With increasing heat treatment time,the reaction zone expanded,and the thickness of the acicular apatite grains increased The Ca:Si ratios in the residual volcanic ash were mostly unchanged for Yb_(2)Si_(2)O_(7)but decreased considerably over time for Ho_(2)Si_(2)O_(7).Th Ca in volcanic ash was consumed and formed apatite,indicating that RE^(3+)ions with large ionic radii(Ho>Yb)easily precipitated apatit from the volcanic ash.

Effect of Sb dopant amount on the structure and electrocatalytic capability of Ti/Sb-SnO_2 electrodes in the oxidation of 4-chlorophenol

Ti/Sb-SnO2 anodes were prepared by thermal decomposition to examine the influence of the amount of Sb dopant on the structure and electrocatalytic capability of the electrodes in the oxidation of 4-chlorophenol. The physicochemical properties of the Sb-SnO2 coating were markedly influenced by different amounts of Sb dopant. The electrodes, which contained 5% Sb dopant in the coating, presented a much more homogenous surface and much smaller mud-cracks, compared with Ti/Sb-SnO2 electrodes containing 10% or 15% Sb dopant, which exibited larger mud cracks and pores on the surface. However, the main microstructure remained unchanged with the addition of the Sb dopant. No new crystal phase was observed by X-ray diffraction （XRD）. The electrochemical oxidation of 4-chlorophenol on the Ti/SnO2 electrode with 5% Sb dopant was inclined to electrochemical combustion; while for those containing more Sb dopant, intermediate species were accumulated. The electrodes with 5% Sb dopant showed the highest efficiency in the bulk electrolysis of 4-chlorophenol at a current density of 20 mA/cm^2 for 180 min; and the removal rates of 4-chlorophenol and COD were 51.0% and 48.9%, respectively.

Recent developments and applications on high-performance cast magnesium rare-earth alloys

During the past decades,with the increasing demands in lightweight structural materials,Mg alloys with low density and high performance have been extensively investigated and partly applied in some industries.Especially when rare earth(RE)elements are added as major alloying elements to Mg alloys,the alloy strength and creep resistance are greatly improved,which have promoted several series of Mg-RE alloys.This paper reviews the progress and developments of high-performance Mg-RE alloys in recent years with emphasis on cast alloys.The main contents include the alloy design,melt purification,grain refinement,castability,novel liquid casting and semisolid forming approaches,and the industrial applications or trials made of Mg-RE alloys.The review will provide insights for future developments of new alloys,techniques and applications of Mg alloys.

Advance in the chemical synthesis and magnetic properties of nanostructured rare-earth-based permanent magnets

Rare-earth-based permanent magnets are one of the most important magnets in both scientific and industrial fields. With the development of technology, nanostructured rarearth-based permanent magnets with high energy products are highly required. In this article, we will review the progress in chemical synthetic strategies of nanostructured rare-earth-based permanent magnets.

The conductive mechanisms of a titanium oxide memristor with dopant drift and a tunnel barrier

Nano-scale titanium oxide memristors exhibit complex conductive characteristics, which have already been proved by existing research. One possible reason for this is that more than one mechanism exists, and together they codetermine the conductive behaviors of the memristor. In this paper, we first analyze the theoretical base and conductive process of a memristor, and then propose a compatible circuit model to discuss and simulate the coexistence of the dopant drift and tunnel barrier-based mechanisms. Simulation results are given and compared with the published experimental data to prove the possibility of the coexistence. This work provides a practical model and some suggestions for studying the conductive mechanisms of memristors.

Component Content Soft-sensor Based on Neural Networks in Rare-earth Countercurrent Extraction Process

Throught fusion of the mechanism modeling and the neural networks modeling,a compo- nent content soft-sensor,which is composed of the equilibrium calculation model for multi-component rare earth extraction and the error compensation model of fuzzy system,is proposed to solve the prob- lem that the component content in countercurrent rare-earth extraction process is hardly measured on-line.An industry experiment in the extraction Y process by HAB using this hybrid soft-sensor proves its effectiveness.

Influences of anionic and cationic dopants on the morphology and optical properties of PbS nanostructures

Selenium and zinc are used as anionic and cationic dopant elements to dope PbS nanostructures. The undoped and doped PbS nanostructures are grown using a thermal evaporation method. Scanning electron microscopy （SEM） results show similar morphologies for the undoped and doped PbS nanostructures. X-ray diffraction （XRD） patterns of three sets of the nanostructures indicate that these nanostructures each have a PbS structure with a cubic phase. Evidence of dopant incorporation is demonstrated by X-ray photoelectron spectroscopy （XPS）. Raman spectra of the synthesized samples con- firm the XRD results and indicate five Raman active modes, which relate to the PbS cubic phase for all the nanostructures. Room temperature photoluminescence （PL） and UV-Vis spectrometers are used to study optical properties of the undoped and doped PbS nanostructures. Optical characterization shows that emission and absorption peaks are in the infrared （IR） region of the electromagnetic spectrum for all PbS nanostructures. In addition, the optical studies of the doped PbS nanos- tructures reveal that the band gap of the Se-doped PbS is smaller, and the band gap of the Zn-doped PbS is bigger than the band gap of the undoped PbS nanostructures.

Rare-earth element geochemistry reveals the provenance of sediments on the southwestern margin of the Challenger Deep

The hadal zone represents one of the last great frontiers in modern marine science,and deciphering the provenance of sediment that is supplied to these trench settings remains a largely unanswered question.Here,we examine the mineralogical and geochemical composition of a sediment core(core CD-1)that was recovered from the southwestern margin of the Challenger Deep within the Mariana Trench.Major element abundances and rare-earth element patterns from these sediments require inputs from both terrigenous dust and locally sourced volcanic debris.We exploit a two-endmember mixing model to demonstrate that locally sourced volcanic material dominates the sediment supply to the Challenger Deep(averaging^72%).The remainder,however,is supplied by aeolian dust(averaging^28%),which is consistent with adjacent studies that utilized Sr-Nd isotopic data.Building on a growing database,we strengthen our understanding of Asian aeolian dust input into the northwestern Pacific,which ultimately improves our appreciation of sedimentation in,and around,the hadal zone.

DASP: Defect and Dopant ab-initio Simulation Package

In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, the Defect and Dopant ab-initio Simulation Package(DASP), which is composed of four modules for calculating:(ⅰ) elemental chemical potentials,(ⅱ) defect(dopant) formation energies and charge-state transition levels,(ⅲ) defect and carrier densities and(ⅳ) carrier dynamics properties of high-density defects. DASP uses the materials genome database for quick determination of competing secondary phases when calculating the elemental chemical potential that stabilizes compound semiconductors. DASP calls the ab-initio software to perform the total energy, structural relaxation and electronic structure calculations of the defect supercells with different charge states, based on which the defect formation energies and charge-state transition levels are calculated. Then DASP can calculate the equilibrium densities of defects and electron and hole carriers as well as the Fermi level in semiconductors under different chemical potential conditions and growth/working temperature. For high-density defects, DASP can calculate the carrier dynamics properties such as the photoluminescence(PL) spectrum and carrier capture cross sections which can interpret the deep level transient spectroscopy(DLTS). Here we will show three application examples of DASP in studying the undoped GaN, C-doped GaN and quasi-one-dimensional SbSeI.

Structural and mechanical stability of rare-earth diborides

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2 , where X=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2 , ReB2 , and orthorhombic OsB2 -type structures. The lattice parameters, bulk modulus, bond distances, second order elastic constants, and related polycrystalline elastic moduli （e.g., shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, sound velocities） were calculated. Our results indicate that these compounds are mechanically stable in the considered structures, and according to ＂Chen’s method＂, the predicted Vickers hardness shows that they are hard materials in AlB2 - and OsB2 -type structures.

Effect of Some Metal Ion Dopants on Electrochemical Properties of Ni(OH)_2 Film Electrode

The Ni(OH) 2 film electrodes doped respectively with alkali-earth metal aluminum, lead, partial transition metal and some rare-earth metal(altogether 17 kinds of metals) ions were prepared by cathode electrodeposition. The electrode reaction reversibility, the difficult extent of oxygen evolution, the proton diffusion coefficient, the discharge potential of middle value and the active material utilization of the Ni(OH) 2 film electrode were compared with those of the ones doped with the metal ions by means of cyclic voltammetry, potential step and constant current charge-discharge experiments. It was found that Ca 2+ , Co 2+ , Cd 2+ , Al 3+ etc. have obviously positive effect.

Unloading behaviors of the rare-earth magnesium alloy ZE10 sheet

Due to their low symmetry in crystal structure,low elastic modulus(~45 GPa)and low yielding stress,magnesium(Mg)alloys exhibit strong inelastic behaviors during unloading.As more and more Mg alloys are developed,their unloading behaviors were less investigated,especially for rare-earth(RE)Mg alloys.In the current work,the unloading behaviors of the RE Mg alloy ZE10 sheet is carefully studied by both mechanical tests and crystal plasticity modeling.In terms of the stress-strain curves,the inelastic strain,the chord modulus,and the active deformation mechanisms,the substantial anisotropy and the loading path dependency of the unloading behaviors of ZE10 sheets are characterized.The inelastic strains are generally larger under compressive Loading-Un Loading(L-UL)than under tensile L-UL,along the transverse direction(TD)than along the rolling direction(RD)under tensile L-UL,and along RD than along TD under compressive L-UL.The basal slip,twinning and de-twinning are found to be responsible for the unloading behaviors of ZE10 sheets.

Hydrogen production through diesel steam reforming over rare-earth promoted Ni/γ-Al_2O_3 catalysts

Rare-earth （La, Ce, Yb） promoted Ni/γ-Al2O3 catalysts were prepared by impregnation method. Activity and carbon formation resistance of the prepared catalysts were evaluated under various reaction conditions. Catalyst characterizations with TG, TPR and H2 chemisorption were carried out to investigate the promoting mechanism. Experimental results show that rare-earth promoters, especially Yb promoter, obviously improve the activity and carbon formation resistance of Ni/γ-Al2O3 catalyst, and Yb-Ni catalyst shows even higher performance than several commercial catalysts. According to the characterization results, Yb promoter enhances the interaction between the active metal and support, thus increasing the active metal＇s dispersion and improving its performance. Furthermore, the obvious difference in diesel conversion between Yb-Ni catalyst and others was shown in the temperature range of 450-550 °C, which would be the reason for its excellent carbon resistance.