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Calculation and analysis of thermal scattering law data of sub-stoichiometric metal hydrides*
MA Yutu, ZU Tiejun, WU Hongchun, CAO Liangzhi
Abstract +
Metal hydrides are promising moderator materials in advanced reactors, where their thermal neutron scattering cross sections significantly affect the accuracy of reactor design. This study uses special quasi random structure (SQS) and first-principles lattice dynamics methods to calculate parameters such as the phonon densities of states of sub-stoichiometric zirconium hydride (ZrHx) and yttrium hydride (YHx). Based on these parameters, thermal scattering law (TSL) data for sub-stoichiometric hydrides are generated using the nuclear data processing code NECP-Atlas. The influences of hydrogen content on the thermal scattering cross sections of hydrides and the effective multiplication factor (keff) values of critical assemblies are analyzed. The result shows that variations in hydrogen content within hydrides lead to differences in thermal scattering cross sections, consequently affecting the neutron transport calculations of nuclear reactor. For the ICT003 and ICT013 benchmarks loaded with ZrHx (with H/Zr ≈ 1.6), using the TSL data derived from ZrHx with other hydrogen content results in a maximum deviation of 104 pcm in keff. For the HCM003 benchmarks loaded with ZrH2, the use of TSL from ZrHx with other hydrogen content leads to a maximum deviation of 147 pcm in keff.
Weak coupling studies on pairing mechanism and related properties of Ruddlesden-Popper phase layered nickelate based superconductors
ZHANG Ming, LIU Yu-Bo, SHAO Zhi-Yan, YANG Fan
Abstract +
The discovery of superconductivity in Ruddlesden–Popper (RP) phase layered nickelates under high pressure has opened a new avenue for exploring unconventional pairing mechanisms beyond cuprates and iron-based superconductors. In particular, La3Ni2O7 exhibits a superconducting transition temperature ($ T_c $) as high as 80 K at ~15 GPa, making it the second class of oxides that achieve liquid-nitrogen-temperature superconductivity. Subsequent experiments have extended superconductivity to related compounds such as La4Ni3O10 and La5Ni3O11, as well as epitaxially grown thin films at ambient pressure. These findings have motivated extensive theoretical efforts to elucidate the microscopic pairing mechanism.This review summarizes recent progress from the perspective of weak-coupling theories, including random phase approximation (RPA), functional renormalization group (FRG), and fluctuation-exchange (FLEX) approaches. Density functional theory (DFT) calculations reveal that the low-energy degrees of freedom are dominated by Ni 3$ d_{z^2} $ and 3$ d_{x^2-y^2} $ orbitals. In La3Ni2O7, pressure-induced metallization of the bonding 3$ d_{z^2} $ band produces the γ pocket, enhancing spin fluctuations and stabilizing superconductivity. These fluctuations support superconductivity through interlayer 3$ d_{z^2} $ pairing characterized by an $ s^{\pm} $ gap. Hole doping or substitution may restore the γ pocket and enable bulk superconductivity at ambient pressure.For La4Ni3O10, theoretical calculations indicate predominantly $ s^{\pm} $ pairing from interlayer 3$ d_{z^2} $ orbitals, with weaker strength than La3Ni2O7, explaining its lower $ T_c $ and showing little sensitivity to band structure. In La5Ni3O11, composed of alternating single-layer and bilayer units, superconductivity mainly arises from the bilayer subsystem, again dominated by 3$ d_{z^2} $ orbitals. Interestingly, the interplay between inter-bilayer Josephson coupling and the suppression of density of states leads to a dome-shaped $ T_c $–pressure phase diagram, distinct from the monotonic behavior of La3Ni2O7.Epitaxial (La, Pr)3Ni2O7 thin films display superconductivity above 40 K at ambient pressure. Theory predicts doping-dependent pairing: $ s^{\pm} $ symmetry is favored at low doping levels, while dxy pairing emerges at higher doping, in agreement with experimental indications of both nodeless and nodal gap behaviors.Beyond superconductivity, experiments have revealed spin-density-wave (SDW) order in bulk La3Ni2O7 and La4Ni3O10 at ambient pressure. Weak-coupling calculations confirm that these SDWs are driven by Fermi surface nesting and that their suppression under pressure gives rise to strong spin fluctuations which act as the glue for Cooper pairing. This highlights the intimate connection between the density-wave parent states and high-pressure superconductivity in nickelates.In summary, weak-coupling theories provide a unified framework for RP nickelates, highlighting the key role of 3$ d_{z^2} $ orbitals, interlayer pairing, and spin fluctuations. They suggest that pressure, doping, substitution, and epitaxial strain can optimize superconductivity and potentially achieve high-$ T_c $ phases at ambient pressure. Key challenges remain in clarifying orbital competition, the SDW-superconductivity interplay, and strong-correlation effects, requiring close collaboration between advanced experiments and multi-orbital many-body theory.
Generation of 9.1 dB $ { \rm H{G_{10}}} $ mode squeezed light
LI Zhi, BAI Jiandong, LIU Kui, TANG Jun
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The high-order Hermite-Gaussian (HG) mode squeezed light, as one of the important quantum sources, has significant application in quantum precision measurement and quantum imaging. The enhancement of spatial measurement precision largely depends on the squeezing level of high-order HG-mode quantum states. However, the squeezing level of high-order HG modes is primarily limited by the external pump power in the optical parametric oscillator (OPO) cavity. It is well known that the OPO with double resonance for both squeezed light and pump light enables to lower external pump power. The generation of $ {\rm HG_{10}} $ mode squeezed light differs from that of $ {\rm HG_{00}} $ mode squeezed light, with an additional Gouy phase shift introduced between the $ {\rm HG_{20}} $ pump mode and $ {\rm HG_{10}} $ down-conversion mode within the OPO cavity. In this paper, we present a theoretical analysis and the experimental generation of $ {\rm HG_{10}} $ mode squeezed light at lower external pump power using a doubly-resonant OPO based on a wedged periodically poled $ \rm KTiOP{O_4} $ (PPKTP) crystal. By precisely controlling both the propagation length of the optical field and temperature in the wedged PPKTP crystal, we simultaneously compensate for the Gouy phase shift between the $ {\rm HG_{20}} $ and $ {\rm HG_{10}} $ modes as well as the astigmatism induced by the frequency-dependent refractive index. This configuration allows double resonance for both the $ {\rm HG_{20}} $ pump mode and the $ {\rm HG_{10}} $ squeezed mode while operating close to optimum phase matching conditions. Increasing the reflectivity of the input coupler of OPO cavity enhances the intra-cavity circulating power of the pump light, thereby reducing the required external pump power. Here, the bow-tie-shaped OPO cavity consists of two plane mirrors and two concave mirrors with a radius of curvature of 50 mm. The wedged PPKTP is placed in the smallest beam waist of the cavity. The mode converter is employed to generate high-purity $ {\rm HG_{20}} $ pump mode with a measured purity of 98.0$ {\text{%}} $. The mode-matching efficiency of 93.0$ {\text{%}} $ is achieved between the high-purity $ {\rm HG_{20}} $ pump mode and the OPO cavity. The homodyne visibility of the $ {\rm HG_{10}} $ mode is 98.1$ {\text{%}} $. We experimentally demonstrate the generation of 9.10 dB $ {\rm HG_{10}} $ mode squeezed light using a doubly-resonant OPO with only 51 mW of $ {\rm HG_{20}} $ pump mode, and simultaneously achieve 9.20 dB of squeezing in the $ {\rm HG_{00}} $ mode with 27 mW of $ {\rm HG_{00}} $ pump mode. The inferred squeezing level of both $ {\rm HG_{10}} $ and $ {\rm HG_{00}} $ mode squeezed light reaches up to 12.15 dB. The quantum technology has solved the pump power limitations in optical parametric oscillators, enabling the generation of high-order HG mode states with high squeezing level and providing an effective method to enhance spatial measurement precision.
Near-zero-field nuclear magnetic resonance and hyperpolarization technology
LI Zeming, LV Yunxi, QI Haogang, QU Qianyue, TAN Zheng, WANG Li, JIANG Weiping, HU Yinan, ZHOU Xin
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Near-zero-field nuclear magnetic resonance (NMR) has become a rapidly developing spectroscopic and imaging method, providing promising opportunities for portable diagnostics and fast chemical analysis. A key technology is the atomic magnetometer, and its ongoing improvements have sparked growing interest in potential clinical applications.The near-zero-field NMR has long been limited by weak signal strength, but recent developments in the hyperpolarization method have provided an effective solution to this problem. Dissolution dynamic nuclear polarization (dDNP), parahydrogen-based polarization schemes (PHIP/SABRE), chemically induced dynamic nuclear polarization (CIDNP), and spin-exchange optical pumping (SEOP) have all demonstrated preliminary feasibility in this context.By combining such hyperpolarization strategies with near-zero-field detection, strong signals can be obtained without the need of traditional high-field magnets. This capability opens new pathways for applying near-zero-field NMR to both chemical sensing and biomedical imaging, enabling compact tools for rapid analysis and diagnostic applications. Here, we review the recent progress of the intersection of near-zero-field NMR and hyperpolarization techniques.
Two dimensional reconstruction method of combustion field temperature and gas concentration based on adaptive region weight mixing model
CHEN Chuge, SHI Dingfeng, CONG Zhouyang, HUANG An, XU Zhenyu, NIE Wei, XIA Huihui, GUO Haofan
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Diagnosis of combustion flow fields in aeroengines, scramjets, and related systems plays a crucial role in understanding combustion mechanisms, evaluating combustion stability and performance, and and is also a major challenge in the development of advanced propulsion technologies. Among the non-intrusive diagnostic approaches, laser absorption spectroscopy has become one of the most representative techniques. In particular, tunable diode laser absorption spectroscopy (TDLAS) offers advantages such as a compact system architecture, easy miniaturization, strong environmental adaptability, and the capability of simultaneous temperature and concentration measurements. By employing multiple laser beams intersecting at different angles and collecting absorption spectra along various paths, the two-dimensional distribution of flow-field parameters can be reconstructed using computed tomography (CT) algorithms.However, traditional nonlinear tomographic algorithms based on polynomial models encounter difficulties in reconstructing flow fields with steep gradients. To solve this problem, we propose a hybrid reconstruction method that integrates a regional weighting mechanism. In this framework, the polynomial model is combined with a Gaussian radial basis function (RBF) model, and a regional weight matrix is iteratively updated in an adaptive manner. The regional weight matrix is determined by introducing perturbations into the current temperature field and jointly considering its temperature gradient. This design allows the hybrid model to capture global features while enhancing its ability to resolve local details. In addition, a regional weight regularization term is incorporated into the residual function to further improve reconstruction accuracy.To validate the proposed approach, numerical simulations are conducted on three representative combustion field distributions, and comparisons are made between polynomial model, RBF model, and traditional algebraic reconstruction technique (ART) algorithms. The results demonstrate that the hybrid model achieves higher representational capability and reconstruction accuracy, with maximum temperature and concentration errors reduced to 3.31% and 7.13% (for the Top-Hat case), respectively. A scanning TDLAS measurement platform and a thermocouple measurement platform are built on a standard McKenna burner to experimentally verify the method. The reconstructed distribution has good consistency with the experimental results, and the deviation between the reconstructed 1800 K central temperature and the thermocouple measurement value is only 10 K. These findings verify the effectiveness of the proposed method and highlight its potential as a reliable tool for combustion field diagnostics in propulsion systems.
Coupling valley topological edge states and multimode interference transmission in elastic phononic crystal plates
Yang Qiu-Shuang, Huo Shao-Yong, Zhang Shu-xin, Chen Jiu-jiu
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In recent years, topological valley physics with valley pseudospin degrees of freedom have attracted significant attention. The topological valley boundary states in phononic crystals have important application prospects in efficient guidance and sensing for acoustic and elastic wave due to their unique transmission characteristics with backscattering immunity. However, the coupling effect of the valley edge states in multi-layer topological heterostructure was still a challenge in the elastic system due to the complicated multi-mode polarization of elastic waves. This article constructed a valley topological phononic crystal plate with multi-layer heterostructure to explore the multi-mode interference characteristics of the valley edge states based on the analogy of elastic wave quantum valley Hall effect. The coupling behavior of valley edge states for the out-of-plane polarized elastic wave in multi-layer topological heterostructure was systematically studied. By adjusting the layer numbers of the topological heterostructure, the formation mechanism and regulation law of coupled valley edge states for elastic wave in finite size multi-layer heterogeneous structures were revealed. Furthermore, through topological transmission calculations, the multi-mode interference effect of coupled valley edge states for elastic wave was achieved and its transmission robustness was well verified. Finally, as an application example, an elastic topological wavelength demultiplexing device was designed based on the multi-mode interference effect of valley edge state. By utilizing the difference in coupling wavelengths of elastic valley edge states at different coupling frequencies, directional separation of incident elastic waves in defect resistant channels was achieved, which could be as a prototype model for the novel application of elastic wavelength demultiplex device. This study provides a new paradigm for the manipulation of elastic wave topological transport, which is also expected to promote the practical design of new multifunctional elastic wave coupling and sensing devices.
Two-dimensional fluid simulation of a radio-frequency inductively coupled remote hydrogen plasma source
ZHANG Yu, LUO Qian, HUANG Gaohuang, GAO Fei, WANG Younian
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Due to its unique physical and chemical properties, hydrogen plasma is the preferred gas for cleaning reaction chambers. For better understanding of the transport and diffusion mechanism in hydrogen plasma, this paper presents a two-dimensional fluid model by COMSOL simulation software, and systematically investigates the characteristics of radio-frequency inductively coupled remote hydrogen plasma sources under varying discharge and geometric parameters. The results show that input power primarily affects electron density rather than electron temperature. This phenomenon may be due to the balancing mechanism between the ionisation rate and the loss rate in steady state discharges. The pressure has the opposite effect on the plasma in the driven and spatial afterglow regions. As the pressure rises, the electron density in the driven region increases gradually, while the electron density in the spatial afterglow region decreases gradually. This may be due to the shift from non-local to local electron kinetics as the pressure rises. Increasing input power effectively enhances hydrogen radical density and diffusion flux, suggesting that high power facilitates the transport of hydrogen radicals into the spatial afterglow region. However, elevating operating pressure has a similar effect while reducing hydrogen radical density in the spatial afterglow region. Furthermore, under fixed discharge conditions, increasing geometric parameters appropriately promotes the generation of higher and more uniform hydrogen radical densities within the afterglow region.
Enhanced tunneling electroresistance through interfacial work function engineering in Al2Te3/In2Se3 ferroelectric tunnel junctions
HE Zhijian, OU Yun, ZOU Daifeng, LIU Yunya
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In recent years, two-dimensional (2D) ferroelectric materials have garnered significant interest, distinguished by their ultrathin geometry, high stability, and switchable polarization states. Ferroelectric tunnel junctions (FTJs) constructed from 2D ferroelectric materials exhibit exceptionally high tunnel electroresistance (TER) ratios, establishing them as leading candidates for next-generation non-volatile memory and logic devices. However, advancing FTJ technology hinges on overcoming the critical challenge of precisely controlling quantum tunneling resistance. Therefore, this study proposes a strategy of interfacial work function engineering, which actively modulates the band alignment of a heterostructure via ferroelectric polarization switching to induce a reversible metal-insulator transition in the barrier layer and modulate TER. Using a van der Waals heterostructure composed of Al2Te3/In2Se3 as a model system, we demonstrate through first-principles calculations that the strategic manipulation of interfacial work functions can induce a reversible metal-insulator transition in the barrier, thereby drastically altering the tunneling conductance. Further analysis indicates that a work function mismatch between the two ferroelectric materials induces varying degrees of interfacial charge transfer, thereby triggering a metal-insulator transition in the van der Waals ferroelectric heterostructure as the external electric field is reversed. Non-equilibrium transport simulations reveal an unprecedented TER ratio of 2.69 × 105%. Our findings not only highlight Al2Te3/In2Se3 as a promising platform for high-performance FTJs but also establish a universal design strategy for engineering ultrahigh TER effects in low-dimensional ferroelectric memory devices. This work opens new avenues for developing energy-efficient, non-volatile memory with enhanced scalability and switching characteristics.
Dynamics, periodic orbit and image encryption of a new four-order memristor chaotic system
Xu Yi-Dan, Dong Cheng-Wei
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Due to their unique nonlinear characteristics and memory effects, memristor-based chaotic systems have become a significant focus of research. However, studies on unstable periodic orbits in memristive chaotic systems remain relatively scarce. In this paper, a novel four-dimensional memristive chaotic system is constructed by introducing a trigonometric-function-based memristor to enhance a three-dimensional chaotic system. The dynamical behaviors of the system are analyzed using Lyapunov exponents, Poincaré sections, phase portraits, and time-domain plots. The proposed memristive chaotic system exhibits rich dynamical characteristics, including transient behavior, intermittent chaos, and diverse attractor dynamics under parameter variations. To overcome the limitations of the variational method in finding reliable initial guesses for unstable periodic orbits, an innovative optimization strategy leveraging the physical characteristics of trigonometric functions is proposed. Integrated with symbolic dynamics, this strategy enables the rapid acquisition of robust initial guesses for unstable periodic orbits within specific intervals. Furthermore, it allows for the migration of these guesses to other regions of the attractor, ultimately achieving full coverage of the attractor's unstable periodic orbits. Following a systematic analysis of the unstable periodic orbits in the new system, the adaptive backstepping method is employed to control the stability of the known unstable periodic orbits, namely 320 and 013. The pseudorandom sequences generated by the novel memristive chaotic system successfully passed the NIST suite, with all test items yielding P-values greater than 0.01, which confirms their excellent pseudo-random characteristics. The application of this system in image encryption achieves a key space of 10120, significantly enhancing the key space and key sensitivity of the algorithm. The encryption process begins with cross-plane scrambling operations among the RGB color channels for initial pixel processing, followed by intra-plane scrambling to further disrupt the pixel arrangement. XOR operations are then employed for pixel value diffusion. The algorithm demonstrates outstanding resistance to differential attacks, with average NPCR and UACI values reaching 99.6041% and 33.4933%, respectively. Comprehensive security analyses, including histogram analysis, correlation analysis, resistance to cropping attacks, and runtime evaluation, verify that the proposed encryption scheme not only possesses strong security capabilities but also maintains high computational efficiency, making it highly suitable for practical image encryption applications. Finally, the realizability of the system is verified by utilizing a DSP circuit.
The study of electron impact ionization of C, N, and O at the solar radiation/convection zone boundary
HOU Yong, LUO Qingbo, LIANG Xin, ZENG Jiaolong, YUAN Jianmin
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The boundary region between the solar radiation zone and the convection zone (T ~ 180 eV, ne ~ 9×1022 cm-3) is a critical interface where energy transport in the solar interior transitions from radiationdominated to convection-dominated regimes. This region also serves as a natural laboratory for studying hot dense plasma. The physical properties of this zone are essential for the reliability of stellar evolution models and the stability of energy transport mechanisms. One of major unresolved issue is how electron collision ionization affects the density of free electrons and radiation properties in this plasma, while accurately describing the impact of hot-dense environments on electron impact ionization (EII) (such as electron screening, ion correlation). To fill this gap, we systematically calculate EII cross sections for C, N, and O ions under realistic solar boundary conditions, with a focus on hot-dense environment impacts. We develop a novel computational framework that merges hot-dense environment effects into atomic structure calculations: the Flexible Atomic Code (FAC) for atomic structure is combined with the Hypernetted-Chain (HNC) approximation to capture electron–electron, electron–ion and ion-ion correlations, enabling self-consistent treatment of electron screening and ion correlation. Atomic wave functions are derived by solving the Dirac equation within the ion-sphere model, using a modified central potential that incorporates both free-electron screening and ion–ion interactions. EII cross sections are then computed via the Distorted-Wave (DW) approximation in FAC. The results demonstrate that hot-dense environment effects significantly enhance the electron-impact ionization cross sections of C, N, and O compared to those calculated under the free-atom model. Additionally, a notable reduction in the ionization threshold energy is observed. These effects are attributed to the overlap of atomic potentials due to strong ion coupling and the shift in bound-state energy levels caused by free-electron screening. For instance, under solar boundary conditions, the ionization cross section of C+ increased by up to 50%, with the ionization threshold decreasing from about 24 eV (isolated) to 18 eV (with screening). Similar enhancements were observed for nitrogen and oxygen ions across various charge states. By providing updated ionization cross sections for C, N, and O ions under realistic solar interior conditions, this work offers essential parameters for improving radiation transport models, ionization balance calculations, and equation-of-state models in stellar interiors. The results underscore the necessity of including hot-dense environment effects in atomic process calculations for hot dense plasmas, with implications for astrophysics and inertial confinement fusion research.
Mechanism of influence of different flight altitudes on insulation breakdown performance of ETFE aviation cables
LI Lili, LI Yuzhe, LI Xiaokun, FU Lei, WANG Yulong, HAN Shuang, GAO Junguo
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By studying the breakdown performance of ethylene-tetrafluoroethylene copolymer (ETFE) under low pressure via molecular dynamics simulations, and verifying the simulation results through low-pressure breakdown experiments, the insulation failure mechanism of ETFE materials under low pressure can be revealed on an atomic scale. First, molecular dynamics simulations are performed on ETFE. As the flight altitude gradually increases from 0 km to 24 km, the simulated pressure decreases from 101.300 kPa to 2.951 kPa. Correspondingly, the intermolecular distance increases by 9.692%, the interchain interaction energy decreases by 8.383%, the free volume fraction of ETFE increases by 65.000%, and the density of ETFE decreases by 7.737%. Subsequently, based on the electromechanical breakdown theory, it is deduced that the breakdown field strength of ETFE decreases by 17.626%. Finally, the low-pressure breakdown experiment shows that the breakdown field strength decreases by 40.078%, and the density measurement test indicates that the density decreases by 1.574%. Both simulation and experimental results confirm that the breakdown field strength of ETFE decreases with the reduction of pressure. This is because under low-pressure conditions, the increase in free volume fraction and the decrease in air density provide a longer mean free path for free electrons; the decrease in Young’s modulus leads to greater deformation under the same voltage, resulting in a higher applied field strength; the decrease in charge trap level weakens the charge trapping capability, leading to a higher concentration of free electrons. All these factors contribute to the reduction of the breakdown field strength of ETFE. This study provides performance prediction and failure mechanism analysis for the application of ETFE in aerospace and high-altitude extreme environments, and has guiding significance for the optimal design of aerospace insulation ETFE materials.
Study on risk of triboelectric charging and discharging of lunar rovers in lunar surface environment
XIA Qing, LI Mengyao, CAI Minghui, TANG Chengxiong, ZHANG Zun, YANG Tao, XU Liangliang, JIA Xinyu
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With China’s lunar exploration program steadily advancing from the landmark orbiting missions of Chang’e-1 to the historic sample-return feats of Chang'e-5 and the groundbreaking far-side landing of Chang’e-4, China has entered a critical phase of deepening lunar exploration, including preparations for crewed lunar missions. Among these ambitious endeavors, identifying and mitigating potential operational risks is crucial to ensuring the success of these ambitious efforts. This work focuses on a critical hazard unique to China’s lunar surface exploration efforts: the triboelectric charging and discharging phenomenon between lunar rover wheels and lunar dust, which has a significant impact on astronaut safety and the reliability of onboard electronic systems.Lunar surface missions will face the risk of triboelectric charging and discharging resulting from friction between lunar rover wheels and lunar dust. Preliminary theoretical studies indicate that metal wheels may become charged to a level of approximately –5000 V, with discharge pulse currents reaching an order of magnitude of 0.1 A, posing a severe threat to astronaut safety and the normal operation of device circuits.This paper employs ground-based experimental methods to investigate the triboelectric charging and discharging risks of lunar rover wheels in vacuum and simulated solar wind plasma environments. The research findings are given below.In a vacuum environment, when an aluminum alloy lunar rover wheel (136 mm in diameter) travels on a lunar dust layer at a speed of 0.003 m/s, it rapidly charges to a positive potential of several hundred volts. Discharge breakdown occurs when the wheel travels approximately 20 m and reaches a potential of 550 V. At this point, the captured discharge current pulse amplitude can reach 1.5 A, with a pulse duration of about 100 ns. Increasing the friction frequency significantly accelerates the charging rate and leads to more frequent discharges.In a simulated solar wind plasma environment, when the wheel travels at 0.003 m/s, the combined effect of the environment and friction results in a negative charging potential. After reaching equilibrium, the potential stabilizes at approximately –830 V, and discharges occur more frequently than in a vacuum environment. Discharge breakdown takes place when the wheel travels just 8.5 m, with the discharge current pulse amplitude reaching up to 0.3 A and a pulse duration of 100 ns.These discharge pulses cause electromagnetic interference to linear circuits, leading to abnormal output of voltage signals in subsequent modes. The abnormal signals have an amplitude on the order of 10 V and a duration of 29 ms.This study confirms that the risk of triboelectric charging and discharging in lunar rovers is relatively high. Although theoretical models predict that the lunar roving vehicle (LRV) would experience rapid dissipation of triboelectric charges (with no charging/discharging risk) when operating at 0.03 m/s, the experiments show that even at a slow speed of 0.003 m/s, the wheels still accumulate charges and experience frequent discharge breakdowns. The amplitude of discharge pulse can reach the level of 1 ampere, causing significant electromagnetic interference to nearby circuits. Clearly, theoretical models underestimate the risk of triboelectric charging and discharging in lunar surface environments. It is recommended that future engineering tasks pay close attention to this issue and further evaluate the extent of its hazards.
Thermal transport regulation at GaN/graphene/diamond teterojunction interfaces
LIU Dongjing, WANG Pengbo, HU Zhiliang, LU Jiaqi, XIAO Yu, HUANG Jiaqiang
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In order to ascertain the heat dissipation performance of high-power gallium nitride devices, the thermal transport characteristics of GaN/graphene/diamond heterostructures are investigated at heterogeneous interfaces through molecular dynamics simulations. This study focuses on phonon transport mechanisms and regulatory strategies in the interfacial regions. The key findings are summarized below.Comparative analysis of two contact configurations reveals that the Ga-C structure exhibits an interfacial thermal conductance three times higher than that of the N-C structure, which is attributed to its larger phonon cutoff frequency and enhanced interfacial phonon coupling as evidenced by phonon spectral analysis. The intrinsic heterostructure demonstrates no thermal rectification characteristics without interface engineering. The analysis of hydrogenation effects shows that although hydrogenation generally hinders interfacial heat transfer, the thermal conductance increases paradoxically with the increase of hydrogenation ratio. This counterintuitive phenomenon arises from hydrogen-induced lattice disorder/hybridization scattering causing phonon localization (particularly severe in GaN-side hydrogenation), while generating new phonon coupling channels. The elemental doping investigations show that nitrogen and boron doping leads to an initial increase and subsequent decrease in interfacial thermal conductance, while silicon doping produces monotonic enhancement. Overlap factor analysis indicates that N and B doping first strengthens then weakens interfacial phonon coupling, whereas Si doping significantly improves coupling through synergistic effects of strong interfacial interactions and phonon focusing. Comparative evaluation of two Si doping potential functions shows that the difference in thermal conductance results is negligible. The studies on doping morphology show that although linear doping configurations can cause systematic changes in graphene phonon spectra, their influence on interfacial thermal conductance is minimal.These findings offer critical theoretical insights into thermal management optimization of GaN-based devices and provide fundamental guidance for overcoming thermal dissipation bottlenecks in high-power electronic systems.
First-principles study on structures and physical properties of multicomponent V1–x FeC carbides in steel*
ZHANG Dong, SUN Yihua, YIN Chaochao
Abstract +
Vanadium carbides commonly serve as strengthening phases in metallic materials, where their elastic and ductile-brittle characteristics are critical for mechanical performance. This work systematically investigates the structural stability, electronic properties, mechanical behaviors, and thermal characteristics of multi-component V1–xFexC carbides by using first-principles calculations, aiming to elucidate the influence of Fe content on their physical properties and provide a theoretical basis for the design and application of carbides in high-performance steels. The calculations are performed using the Vienna ab initio simulation package (VASP) based on density functional theory (DFT). Special quasirandom structures (SQS) are employed to construct five carbide models with varying Fe/V ratios (from V0.125Fe0.875C to V0.875Fe0.125C). Key parameters including formation enthalpy, electronic density of states, elastic constants, Debye temperature, and thermal conductivity are computed. The results indicate that as the Fe content decreases, the formation enthalpy shifts from positive to negative, reflecting a significant improvement in thermodynamic stability. Electronic structure analyses reveal metallic behavior of all compositions, with stronger covalent bonding in V-C than that in Fe–C. The V0.875Fe0.125C carbide exhibits the highest elastic modulus (C11 = 615.80 GPa) and Vickers hardness (21.06 GPa), which is attributed to its strong covalent interactions, though it also shows increased brittleness. The Debye temperature rises with the decrease of Fe content, further confirming superior mechanical strength at elevated temperatures. Calculations of the thermal conductivity for V0.875Fe0.125C yield values of 9.427 W·m1·K1 at 300 K and 2.357 W·m1·K1 at 1300 K. Its minimum lattice thermal conductivity (2.001 W·m1·K1) is comparable to that of typical thermal barrier coating materials, demonstrating high potential for high-temperature thermal insulation. This study reveals the structure-property relationships in V1–xFexC carbides on an atomic scale, indicating that low-Fe compositions are advantageous for high-temperature and high-strength applications. These findings provide important theoretical support for the development of novel heat-resistant coatings and high-strength steels.
Design and spin-dependent transport properties of carbon-based molecular magnetic tunnel junctions
DI Maoyun, LI Pengle, FU Lin, XU Yongjie, LI Jin, KUANG Yafei, HU Jifan
Abstract +
Spintronics holds profound significance for the development of future electronic devices, among which magnetic tunnel junctions (MTJs) represent a crucial spintronic device. In order to achieve excellent performance, such as higher tunnel magnetoresistance (TMR) and spin filtering effects, the molecular MTJs (MMTJs) have been investigated. Here, we adopt 6,6,12-graphyne (6,6,12-GY) nanodots as the barrier material in the central scattering region, while zigzag-edged graphene nanoribbons (ZGNRs) are adopted as electrode materials. Two kinds of devices, denoted as M1n and M2n, are constructed, which differ in the termination of the nanodots in the central scattering region. Due to the fact that the magnetization directions of the two ZGNRs electrodes can be set to be parallel (P) or antiparallel (AP), both M1n and M2n devices exhibit two different magnetic configurations. In this work, the structures are optimized using first-principles calculations based on density functional theory (DFT), as implemented in the Vienna ab-initio simulation package (VASP). By combining DFT with the nonequilibrium Green’s function (NEGF) method, the spin transport properties of MMTJs are studied.The calculated results show that both devices achieve high TMR effects, with their values reaching up to 108% in M1n and 109% in M2n. The total current calculations indicate that a distinct difference emerges between the P and AP configurations after applying a bias voltage, which leads to a superior TMR. These findings offer valuable insights into the future development of highly sensitive spintronic devices. From the perspective of spin current, it can be observed that for both M1n and M2n devices with AP configuration, opposite-direction spin currents can be obtained by applying positive or negative bias voltage. Namely, in the AP configuration, both devices achieve the ±100% spin polarization (SP), indicating a dual spin filtering effect. In the P configuration, the spin-up and spin-down currents in M1n exhibit similar trends with the bias increasing, while M2n can produce a pure spin-down current with the number of nanodots increasing. The 100% spin filtering efficiency achieved in these carbon-based devices is of great significance for increasing the storage density and operation speed of future spintronic devices. Notably, apart from the bias voltage, the spin current of M2n can also be controlled by switching the magnetization direction of the electrodes. In addition, the current in M2n is much smaller than that in M1n, which implies low power consumption in device applications. Our investigation on the spin-dependent transport properties of 6,6,12-GY-based MMTJs paves the way for promising spintronic applications of carbon-based materials.
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