Molecular dynamics study of thermal conductivities of cubic diamond,lonsdaleite,and nanotwinned diamond via machine-learned potential

Diamond is a wide-bandgap semiconductor with a variety of crystal configurations,and has the potential applications in the field of high-frequency,radiation-hardened,and high-power devices.There are several important polytypes of diamonds,such as cubic diamond,lonsdaleite,and nanotwinned diamond(NTD).The thermal conductivities of semiconductors in high-power devices at different temperatures should be calculated.However,there has been no reports about thermal conductivities of cubic diamond and its polytypes both efficiently and accurately based on molecular dynamics(MD).Here,using interatomic potential of neural networks can provide obvious advantages.For example,comparing with the use of density functional theory(DFT),the calculation time is reduced,while maintaining high accuracy in predicting the thermal conductivities of the above-mentioned three diamond polytypes.Based on the neuroevolution potential(NEP),the thermal conductivities of cubic diamond,lonsdaleite,and NTD at 300 K are respectively 2507.3 W·m^(-1)·K^(-1),1557.2 W·m^(-1)·K^(-1),and 985.6 W·m^(-1)·K^(-1),which are higher than the calculation results based on Tersoff-1989 potential(1508 W·m^(-1)·K^(-1),1178 W·m^(-1)·K^(-1),and 794 W·m^(-1)·K^(-1),respectively).The thermal conductivities of cubic diamond and lonsdaleite,obtained by using the NEP,are closer to the experimental data or DFT data than those from Tersoff-potential.The molecular dynamics simulations are performed by using NEP to calculate the phonon dispersions,in order to explain the possible reasons for discrepancies among the cubic diamond,lonsdaleite,and NTD.In this work,we propose a scheme to predict the thermal conductivity of cubic diamond,lonsdaleite,and NTD precisely and efficiently,and explain the differences in thermal conductivity among cubic diamond,lonsdaleite,and NTD.

Extremely Anisotropic Thermoelectric Properties of SnSe Under Pressure

SnSe has attracted extensive attention due to its ultralow thermal conductivity and excellent thermoelectric properties.In this work,pressure-induced thermoelectric properties of Pnma SnSe are investigated via first-principles calculations.We uncover distinct energy isosurfaces topology transition of conduction band by applying pressure.The newly created conduction band valley caused by pressure has a distinct anisotropic shape compared to the old one.Inducing pressure can greatly enhance the anisotropy of electronic transport properties of the n-type Pnma SnSe.Furthermore,the lattice thermal conductivity also exhibits anisotropic behavior under pressure due to a special collaged phonon mode.The pressure-induced lattice thermal conductivity along the a-axis shows a slower growth trend than that along the b-axis and c-axis.The optimal ZT value of the n-type Pnma SnSe along the a-axis can reach 1.64 at room temperature.These results would be helpful for designing the Pnma SnSe-based materials for the potential thermoelectric and valleytronic applications.

Structure and material study of dielectric laser accelerators based on the inverse Cherenkov effect

Dielectric laser accelerators(DLAs)are considered promising candidates for on-chip particle accelerators that can achieve high acceleration gradients.This study explores various combinations of dielectric materials and accelerated structures based on the inverse Cherenkov effect.The designs utilize conventional processing methods and laser parameters currently in use.We optimize the structural model to enhance the gradient of acceleration and the electron energy gain.To achieve higher acceleration gradients and energy gains,the selection of materials and structures should be based on the initial electron energy.Furthermore,we observed that the variation of the acceleration gradient of the material is different at different initial electron energies.These findings suggest that on-chip accelerators are feasible with the help of these structures and materials.

On-chip ultrafast stackable dielectric laser positron accelerator

We present a first on-chip positron accelerator based on dielectric laser acceleration.This innovative approach significantly reduces the physical dimensions of the positron acceleration apparatus,enhancing its feasibility for diverse applications.By utilizing a stacked acceleration structure and far-infrared laser technology,we are able to achieve a seven-stage acceleration structure that surpasses the distance and energy gain of using the previous dielectric laser acceleration methods.Additionally,we are able to compress the positron beam to an ultrafast sub-femtosecond scale during the acceleration process,compared with the traditional methods,the positron beam is compressed to a greater extent.We also demonstrate the robustness of the stacked acceleration structure through the successful acceleration of the positron beam.

Nitrogen-Doped Hierarchical Heterostructured Aerophobic MoS_(x)/Ni_(3)S_(2)Nanowires by One-pot Synthesis:System Engineering and Synergistic Effect in Electrocatalysis of Hydrogen Evolution Reaction

Non-noble metal electrocatalysis has witnessed rapid and profound performance improvements owing to the emergence of advanced nanosynthetic techniques.Integration of these nanotechniques can lead to synergistic performance enhancement,but such system-engineering strategies are difficult to achieve because of the lack of effective synthesis method.We hereby demonstrate an integrated approach that combines most of the existing nanotechniques in a facile one-pot synthesis.Material characterization reveals that the product shows key features intended by techniques including morphological,structural,doping,heterointerface,and surface wetting engineering.The as-obtained nitrogen-doped hierarchical heterostructured MoS_(x)/Ni_(3)S_(2)nanowires show an overpotential that is only50 mV higher than commercial Pt/C for hydrogen evolution reaction over current densities from 10 to 150 mA cm^(-2).Correlations between the adopted nanotechniques and the electrochemical reaction rates are established by evaluating the impacts of individual techniques on the activation energy,pre-exponential factor,and transfer coefficient.This indepth analysis provides a full account of the synergistic effects and the overall improvement in electrocatalytic performance of hydrogen evolution reaction.This work manifests a generic strategy for multipurpose material design in non-noble metal electrocatalysis.

Effect of the number of irradiation holes on rock breaking under constant laser energy

The use of mechanical drilling in accessing energy resources stored in deep and hard rock formations is becoming increasingly challenging.Thus,laser irradiation has emerged as a novel drilling method with considerable in this context.This study examines the variation of rock fracture length,fracture tortuosity,hole size,and rock breaking efficiency for a different number of holes and laser power,based on the constant total energy of laser irradiation.As indicated by the results,increasing the laser power increases the laser intensity,which helps increase the hole diameter and depth.Moreover,for the same laser power,increasing the number of irradiated holes reduces the laser energy absorbed by each hole,which is not conducive to increasing the hole depth.As the number of holes increases,the mass loss of the rock also increases,while both specific energy(SE)and modified specific energy(MSE)decrease.When the number of holes remains the same,the mass of the shale removed by low power is less than that removed by high power,while SE and MSE have an inverse relation with power.Therefore,high laser power and multiple-hole irradiation are more conducive to rock breaking.Besides,the fracture length and fracture tortuosity of the rock irradiated by the low laser power will increase first and then decrease with the increase in the number of holes,and reach the peak value when the irradiation takes place through three holes.When a high-power laser irradiates the rock,the fracture length and tortuosity will increase with the increase in the number of irradiation holes.This is because a rock irradiated by low power dissipates more energy,with the result that the energy absorbed by the sample with four irradiation holes is not enough to break the rock quickly.This study is expected to provide some guidance to break rock for drilling deep reservoirs and hard rock formations using laser irradiation.

Review on failure analysis of interconnections in power devices

Interconnections in microelectronic packaging are not only the physical carrier to realize the function of electronic circuits,but also the weak spots in reliability tests.Most of failures in power devices are caused by the malfunction of interconnections,including failure of bonding wire as well as cracks of solder layer.In fact,the interconnection failure of power devices is the result of a combination of factors such as electricity,temperature,and force.It is significant to investigate the failure mechanisms of various factors for the failure analysis of interconnections in power devices.This paper reviews the main failure modes of bonding wire and solder layer in the interconnection structure of power devices,and its failure mechanism.Then the reliability test method and failure analysis techniques of interconnection in power device are introduced.These methods are of great significance to the reliability analysis and life prediction of power devices.

Mechanism of microweld formation and breakage during Cu-Cu wire bonding investigated by molecular dynamics simulation

Currently,wire bonding is the most popular first-level interconnection technology used between the die and package terminals,but even with its long-term and excessive usage,the mechanism of wire bonding has not been completely evaluated.Therefore,fundamental research is still needed.In this study,the mechanism of microweld formation and breakage during Cu-Cu wire bonding was investigated by using molecular dynamics simulation.The contact model for the nanoindentation process between the wire and substrate was developed to simulate the contact process of the Cu wire and Cu substrate.Elastic contact and plastic instability were investigated through the loading and unloading processes.Moreover,the evolution of the indentation morphology and distributions of the atomic stress were also investigated.It was shown that the loading and unloading curves do not coincide,and the unloading curve exhibited hysteresis.For the substrate,in the loading process,the main force changed from attractive to repulsive.The maximum von Mises stress increased and shifted from the center toward the edge of the contact area.During the unloading process,the main force changed from repulsive to attractive.The Mises stress reduced first and then increased.Stress concentration occurs around dislocations in the middle area of the Cu wire.

In situ carbon coating for enhanced chemical stability of copper nanowires

Copper nanowires(CuNWs)are promising electrode materials,especially for used in flexible and transparent electrodes,due to their advantages of earth-abundant,low-cost,high conductivity and flexibility.However,the poor stability of CuNWs against oxidation and chemic-al corrosion seriously hinders their practical applications.Herein,we propose a facile strategy to improve the chemical stability of CuNWs by in situ coating of carbon protective layer on top of them through hydrothermal carbonization method.The influential factors on the growth of carbon film including the concentration of the glucose precursor(carbon source),hydrothermal temperature,and hydrothermal time are sys-tematically studied.By tailoring these factors,carbon layers with thickness of 3-8 nm can be uniformly grown on CuNWs with appropriate glucose concentration around 80 mg·mL−1,hydrothermal temperature of 160-170°C,and hydrothermal time of 1-3 h.The as-prepared carbon-coated CuNWs show excellent resistance against corrosion and oxidation,and are of great potential to use broadly in various optoelectronic devices.

A review on microstructures and properties of high entropy alloys manufactured by selective laser melting

High entropy alloys(HEAs)with multi-component solid solution microstructures have the potential for large-scale industrial applications due to their excellent mechanical and functional properties.However,the mechanical properties of HEAs limit the selection of processing technologies.Additive manufacturing technology possesses strong processing adaptability,making itthe best candidate method to overcome this issue.This comprehensive review examines the current state of selective laser melting(SLM)of HEAs.Introducing SLM to HEAs processing is motivated by its high quality for dimensional accuracy,geometric complexity,surface roughness,and microstructure.This review focuses on analyzing the current developments and challenges in SLM of HEAs,including defects,microstructures,and properties,as well as strengthing prediction models of fabricated HEAs.This review also offers directions for future studies to address existing challenges and promote technological advancement.

Numerical simulation of laser ultrasonic detection of the surface microdefects on laser powder bed fusion additive manufactured 316L stainless steel

A numerical model is presented in this article to investigate the interactions between laser generated ultrasonic and the microdefects(0.01 to 0.1 mm),which are on the surface of the laser powder bed fusion additive manufactured 316L stainless steel.Firstly,the influence of the transient sound field and detection positions on Rayleigh wave signals are investigated.The interactions between the varied microdefects and the laser ultrasonic are studied.It is shown that arrival time of reflected Rayleigh(RR)waves wave is only related to the location of defects.The depth can be checked from the feature point Q,the displacement amplitude and time delay of converted transverse(RS)wave,while the width information can be evaluated from the RS wave time delay.With the aid of fitting curves,it is found to be linearly related.This simulation study provides a theoretical basis for quantitative detection of surface microdefects of additive manufactured 316L stainless steel components.

Electronic Coupling of Single Atom and FePS_3 Boosts Water Electrolysis

Engineering the electronic structure of surface active sites at the atomic level can be an efficient way to modulate the reactivity of catalysts.Herein,we report the rational tuning of surface electronic structure of FePS_(3) nanosheets(NSs)by anchoring atomically dispersed metal atom.Theoretical calculations predict that the strong electronic coupling effect in single-atom Ni-FePS_(3) facilitates electron aggregation from Fe atom to the nearby Ni-S bond and enhances the electron-transfer of Ni and S sites,which balances the oxygen species adsorption capacity,reinforces water adsorption and dissociation process to accelerate corresponding oxygen evolution reaction(OER)and hydrogen evolution reaction(HER).The optimal Ni-FePS_(3)NSs/C exhibits outstanding electrochemical water-splitting activities,delivering an overpotential of 287 mV at the current density of 10 mA cm^(-2) and a Tafel slope of 41.1 mV dec^(-1) for OER;as well as an overpotential decrease of 219 mV for HER compared with pure FePS_(3)NSs/C.The concept of electronic coupling interaction between the substrate and implanted single active species offers an additional method for catalyst design and beyond.

Facet-Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co_(3)O_(4)

The mechanisms for oxygen reduction reaction(ORR)on the naturally exposed(110)and(111)surfaces of Co_(3)O_(4)have been investigated with density functional theory(DFT)calculations.Depending on the vertical cutting place,there are type A and B surfaces for each of the(110)and(111)surfaces of Co_(3)O_(4).Our DFT calculations reveal that the Co_(3)O_(4)(110)type B and(111)type B surfaces have ORR catalytic activities.In addition,the ORR activity on the(110)type B surface is better than the(111)type B surface.The ratedetermining step on both surfaces is thermodynamically depending on the^(*)OH desorption process.If the solvation effects are taken into accounts,the chemically adsorbed water molecules enhance the ORR activity.According to the barrier heights calculations,O_(2)→^(*)O_(2)→^(*)OOH→^(*)O+H_(2)O→^(*)OH→H_(2)O route is the most favorable ORR pathway.

CMOS Realization of VDTA Based Electronically Tunable Wave Active Filter with Minimum Power Consumption at Low Supply Voltage ±0.82 V

This paper presents a higher order voltage and current mode low pass or high pass filter for wave active filter based on Voltage Differencing Transconductance Amplifiers (VDTAs). The wave equivalent variable technique and topological simulation as well as operational realization using wave variables techniques are proposed for basic active building blocks of wave active filters. The proposed wave equivalent technique is employed for wave active filter with the proper selection of the terminal connections. This work presented the basic element for the realizing wave active filter is the series inductor with parallel grounded capacitor. The proposed wave active filter is verified by realizing a 4th order low pass and high pass Butterworth filter with minimum power consumption at ±0.82 V using SPICE simulation with 0.18 μm TSMC CMOS technology parameters.

CMOS Realization of VDVTA and OTA Based Fully Electronically Tunable First Order All Pass Filter with Optimum Linearity at Low Supply Voltage ±0.85 V

This paper presents a new first order all pass filter configurations. The proposed all pass filter configuration employs two configurations namely VDVTA and OTAs based first order all pass filter configuration. The first proposed configuration employs a single VDVTA and one grounded capacitor whereas the second proposed configuration employs two OTAs and one grounded capacitor. Both types of proposed configurations are fully electronically tunable and their quality factors do not depend on tunable pole frequency range. The reported configurations yield low active and passive sensitivities and also have low power consumption with very low supply voltage ± 0.85 V with Bias Voltage ± 0.50 V. The PSPICE simulation of the proposed VDVTA and two OTAs based first order all pass filter configurations are verified using 0.18 μm CMOS Technology Process Parameters.

All-Climate Stretchable Dendrite-Free Zn-Ion Hybrid Supercapacitors Enabled by Hydrogel Electrolyte Engineering

Hybrid supercapacitors have shown great potentials to fulfill the demand of future diverse applications such as electric vehicles and portable/wearable electronics.In particular,aqueous zinc-ion hybrid supercapacitors(ZHSCs)have gained much attention due to their low-cost,high energy density,and environmental friendliness.Nevertheless,typical ZHSCs use Zn metal anode and normal liquid electrolyte,causing the dendrite issue,restricted working temperature,and inferior device flexibility.Herein,a novel flexible Zn-ion hybrid supercapacitor(FZHSC)is developed by using activated carbon(AC)anode,δ-MnO_(2) cathode,and innovative PVA-based gel electrolyte.In this design,heavy Zn anode and its dendrite issue are avoided and layered cathode with large interlayer spacing is employed.In addition,flexible electrodes are prepared and integrated with an anti-freezing,stretchable,and compressible hydrogel electrolyte,which is attained by simultaneously using glycerol additive and freezing/thawing technique to regulate the hydrogen bond and microstructure.The resulting FZHSC exhibits good rate capability,high energy density(47.86 Wh kg^(−1);3.94 mWh cm^(−3)),high power density(5.81 kW kg^(−1);480 mW cm^(−3)),and excellent cycling stability(~91%capacity retention after 30000 cycles).Furthermore,our FZHSC demonstrates outstanding flexibility with capacitance almost unchanged even after various continuous shape deformations.The hydrogel electrolyte still maintains high ionic conductivity at ultralow temperatures(≤−30℃),enabling the FZHSC cycled well,and powering electronic timer robustly within an all-climate temperature range of−30~80℃.This work highlights that the promising Zn metal-free aqueous ZHSCs can be designed with great multifunctionality for more practical application scenarios.

Butyl ether as Co-diluent in medium-concentrated electrolyte for Li-S battery

1. Introduction The Lithium-sulfur battery(LSB) shows promise as a highdensity energy source, with a theoretical energy density of approximately 2600 W h kg^(-1)[1]. However, practical application of the LSB has been hindered by the “shuttle effect” and Li anode corrosion [2,3]. Highly concentrated electrolytes(HCEs) have been proposed as a solution, as they can inhibit the dissolution of lithium polysulfide and promote homogeneous lithium deposition [4].

High Efficiency and Anomalous Photoacoustic Behavior in Vertical CNTs Array

Miniaturized sound generators are attractive to realize intriguing functions.Thermoacoustic device’s application is seriously limited due to the frequency-doubling phenomenon.To address this issue,photoacoustic sound generator is considered as a promising alternative.Here,based on vertical single-wall carbon nanotubes(CNTs)array,we introduce a photoacoustic sound generator with internal nano-Helmholtz cavity.Different from traditional device that generates sound by periodically heating up the open space air around material,this sound generator produces an audio signal by forming a forced vibration of the air inside the CNTs.Interestingly,anomalous photoacoustic behavior is observed that the sound pressure level(SPL)curve has a resonance peak,the corresponding frequency of which is inversely proportional to the CNTs array’s height.Furthermore,the energy conversion efficiency of this photoacoustic device is 1.64 times as large as that of a graphene sponge-based photoacoustic device.Most importantly,this device can be employed for music playing,bringing a new clew for the development of musical instruments in the future.

Catalytic anode surface enabling in situ polymerization of gel polymer electrolyte for stable Li metal batteries

Employing quasi-solid-state gel polymer electrolyte(GPE)instead of the liquid counterpart has been regarded as a promising strategy for improving the electrochemical performance of Li metal batteries.However,the poor and uneven interfacial contact between Li metal anode and GPE could cause large interfacial resistance and electrochemical Li stripping/plating inhomogeneity,deteriorating the electrochemical performance.Herein,we proposed that the functional component of composite anode could work as the catalyst to promote the in situ polymerization reaction,and we experimentally realized the integration of polymerized-dioxolane electrolyte and Li/Li_(22)Sn_(5)/LiF composite electrode with low interfacial resistance and good stability by in situ catalyzation polymerization.Thus,the reaction kinetics and stability of metallic Li anode were significantly enhanced.As a demonstration,symmetric cell using such a GPE-Li/Li_(22)Sn_(5)/LiF integration achieved stable cycling beyond 250 cycles with small potential hysteresis of 25 mV at 1 mA·cm^(−2)and 1 mAh·cm^(−2),far outperforming the counterpart regular GPE on pure Li.Paired with LiNi0.5Co0.3Mn0.2O2,the full cell with the GPE-Li/Li_(22)Sn_(5)/LiF integration maintained 85.7%of the original capacity after 100 cycles at 0.5 C(1 C=200 mA·g^(−1)).Our research provides a promising strategy for reducing the resistance between GPE and Li metal anode,and realizes Li metal batteries with enhance electrochemical performance.

Nanoforming of transferred metal contacts for enhanced twodimensional field effect transistors

Two-dimensional transition metal chalcogenides(2D-TMDs)have attracted much attention because of their unique layered structure and physical properties for transistor applications.Mechanically transferred metal contacts on these low-dimensional materials or their homogeneous and heterogeneous multilayers have generated huge interest to avoid deposition damages.In this paper,we show that there are large physical gaps at both the edge contact and surface contact between the transferred electrodes and the 2D materials.A method called laser shock induced superplastic deformation(LSISD)is proposed to tackle this issue and enhance the performance of the transistors.The enhancement mechanism was investigated by molecular dynamics(MD)simulations of the nanoforming process,atomic force microscopy(AFM),scanning electron microscopy(SEM),transmission electron microscopy(TEM)characterizations of the interfaces,and density functional theory(DFT)modeling.The force effect of laser shock can reduce the contact gap between metals and semiconductors.The electrical performances of the transistors before and after LSISD,along with MD simulations,are used to find the optimal process parameters.In addition,this paper applies the LSISD method to the short-channel MoS_(2)/graphene vertical transistors to show potential improvement in interface contact and electrical properties.This paper demonstrates the first report on using mechanical force induced by laser shock to enhance metal–semiconductor interfaces and transistor performances.