Based on experimental data,machine learning(ML) models for Young's modulus,hardness,and hot-working ability of Ti-based alloys were constructed.In the models,the interdiffusion and mechanical property data were hi...Based on experimental data,machine learning(ML) models for Young's modulus,hardness,and hot-working ability of Ti-based alloys were constructed.In the models,the interdiffusion and mechanical property data were high-throughput re-evaluated from composition variations and nanoindentation data of diffusion couples.Then,the Ti-(22±0.5)at.%Nb-(30±0.5)at.%Zr-(4±0.5)at.%Cr(TNZC) alloy with a single body-centered cubic(BCC) phase was screened in an interactive loop.The experimental results exhibited a relatively low Young's modulus of(58±4) GPa,high nanohardness of(3.4±0.2) GPa,high microhardness of HV(520±5),high compressive yield strength of(1220±18) MPa,large plastic strain greater than 30%,and superior dry-and wet-wear resistance.This work demonstrates that ML combined with high-throughput analytic approaches can offer a powerful tool to accelerate the design of multicomponent Ti alloys with desired properties.Moreover,it is indicated that TNZC alloy is an attractive candidate for biomedical applications.展开更多
Surface-supported clusters forming by aggregation of excessive adatoms could be the main defects of 2D materials after chemical vapor deposition.They will significantly impact the electronic/magnetic properties.Moreov...Surface-supported clusters forming by aggregation of excessive adatoms could be the main defects of 2D materials after chemical vapor deposition.They will significantly impact the electronic/magnetic properties.Moreover,surface supported atoms are also widely explored for high active and selecting catalysts.Severe deformation,even dipping into the surface,of these clusters can be expected because of the very active edge of clusters and strong interaction between supported clusters and surfaces.However,most models of these clusters are supposed to simply float on the top of the surface because ab initio simulations cannot afford the complex reconstructions.Here,we develop an accurate graph neural network machine learning potential(MLP)from ab initio data by active learning architecture through fine-tuning pre-trained models,and then employ the MLP into Monte Carlo to explore the structural evolutions of Mo and S clusters(1-8 atoms)on perfect and various defective MoS2 monolayers.Interestingly,Mo clusters can always sink and embed themselves into MoS2 layers.In contrast,S clusters float on perfect surfaces.On the defective surface,a few S atoms will fill the vacancy and rest S clusters float on the top.Such significant structural reconstructions should be carefully taken into account.展开更多
The limited ion/electron transport kinetics and insufficient crystalline stability of TiNb_(2)O_(7)(TNO)present significant challenges to the development of high-performance lithium-ion batteries(LIBs)with fastchargin...The limited ion/electron transport kinetics and insufficient crystalline stability of TiNb_(2)O_(7)(TNO)present significant challenges to the development of high-performance lithium-ion batteries(LIBs)with fastcharging capabilities and long cycle life.Here we propose a dual-modification strategy combining Ndoped carbon(NC)coating and Co^(2+)/W^(6+)doping,which not only enhances ionic and electronic conductivity but also effectively regulates volume expansion during electrochemical cycling.Upon Li+ion insertion,a significant reduction in the unit cell expansion coefficient of doped TNO is observed,from 7.48%(pristine TNO)to 5.37%(with 3%W^(6+)doping)and 4.65%(with 3%Co^(2+)doping),alo ng with lowered lattice distortion and improved uniformity in internal strain release.Density functional theory(DFT)simulation demonstrates that Co^(2+)and W^(6+)ions preferentially substitute Ti^(4+)sites in the TNO crystal,leading to the improved electronic conductivity by narrowing the bandgap.Moreover,Co^(2+)doping creates lower electron density and wider Li+ion transport channels than W^(6+)doping.The optimized 3Co-TNO@NC anode delivers a remarkable power density of 11.0 kW kg^(-1)at 20 C while maintaining a high reversible capacity of 150.9 mAh g^(-1)at 10 C after 2000 cycles.It also exhibits excellent compatibility in full cells,paired well with LiFePO_(4)(137.9 mAh g^(-1)after 2000 cycles)and Ni-rich LiNi_(0.8)Co_(0.1)Mn_(0.1)(130.9 mAh g^(-1)after 500cycles)cathodes at 5 C,highlighting its potential as a high-safety,low-strain anode material for highpower LIBs.展开更多
By a combination of the nanoindentation and electron probe microanalysis(EPMA)techniques,the traditional diffusion couple technique is extended to map the mechanical property of β-type Ti alloys over a wide compositi...By a combination of the nanoindentation and electron probe microanalysis(EPMA)techniques,the traditional diffusion couple technique is extended to map the mechanical property of β-type Ti alloys over a wide composition range,which can be utilized to develop very versatile novel bio-Ti alloys for hard tissue re placements in arti ficial bones,joints,and dental implants.To create complete single-phase composition ranges of Ti-based bcc solid solution,12 types of bcc Ti-Nb-Zr-Mo/Ti-Nb-Zr-Ta quaternary diffusion couples were fabricated and annealed at 1273 K for 25 h.In this way,the composition-mechanical property relationships in the vast composition space of Ti-based alloys were established using EPMA and nanoindentation probes.Notably,the measured composition-dependent Young’s moduli,hardness,and elastic recovery as well as the derived ratio of hardness to Young’s modulus,and the ratio of the cube of hardness to the square of Young’s modulus,in the developed compositional mechanical property database,were visualized in a five-dimensional scatter plot.This enables an effective tool to screen the Ti-Nb-Zr-based alloys fororthopedic and dental applications according to different clinical requirements,and to rationalize the fundamental mechanical relationships in the rapid development of β-Ti alloys.展开更多
Traditionally,offline optimization of power systems is acceptable due to the largely predictable loads and reliable generation.The increasing penetration of fluctuating renewable generation and internet-of-things devi...Traditionally,offline optimization of power systems is acceptable due to the largely predictable loads and reliable generation.The increasing penetration of fluctuating renewable generation and internet-of-things devices allowing for fine-grained controllability of loads have led to the diminishing applicability of offline optimization in the power systems domain,and have redirected attention to online optimization methods.However,online optimization is a broad topic that can be applied in and motivated by different settings,operated on different time scales,and built on different theoretical foundations.This paper reviews the various types of online optimization techniques used in the power systems domain and aims to make clear the distinction between the most common techniques used.In particular,we introduce and compare four distinct techniques used covering the breadth of online optimization techniques used in the power systems domain,i.e.,optimization-guided dynamic control,feedback optimization for single-period problems,Lyapunov-based optimization,and online convex optimization techniques for multi-period problems.Lastly,we recommend some potential future directions for online optimization in the power systems domain.展开更多
In this study, shot peening is applied to the titanium alloy Ti–6Al–4V, and the surface treatment effect on fatigue life of shot-peened specimens under high cycle loading is investigated. The induced residual stress...In this study, shot peening is applied to the titanium alloy Ti–6Al–4V, and the surface treatment effect on fatigue life of shot-peened specimens under high cycle loading is investigated. The induced residual stress is measured by using the orbital hole-drilling method. Surface profilometer and optical microscopy are employed to characterize the surface roughness and morphology. The deformed microstructure layers of the shot-peened specimens are investigated by using scanning electron microscopy. Experiments reveal that the fatigue life of Ti–6Al–4V is improved by the shot peening process, and the surface pre-peening polishing. The combination of pre-and post-peening polishing treatments further improves fatigue life of Ti–6Al–4V specimens. The present work provides useful guidelines for developing more efficient shot peening strategies.展开更多
The conventional computing architecture faces substantial chal-lenges,including high latency and energy consumption between memory and processing units.In response,in-memory computing has emerged as a promising altern...The conventional computing architecture faces substantial chal-lenges,including high latency and energy consumption between memory and processing units.In response,in-memory computing has emerged as a promising alternative architecture,enabling computing operations within memory arrays to overcome these limitations.Memristive devices have gained significant attention as key components for in-memory computing due to their high-density arrays,rapid response times,and ability to emulate biological synapses.Among these devices,two-dimensional(2D)material-based memristor and memtransistor arrays have emerged as particularly promising candidates for next-generation in-memory computing,thanks to their exceptional performance driven by the unique properties of 2D materials,such as layered structures,mechanical flexibility,and the capability to form heterojunctions.This review delves into the state-of-the-art research on 2D material-based memristive arrays,encompassing critical aspects such as material selection,device perfor-mance metrics,array structures,and potential applications.Furthermore,it provides a comprehensive overview of the current challenges and limitations associated with these arrays,along with potential solutions.The primary objective of this review is to serve as a significant milestone in realizing next-generation in-memory computing utilizing 2D materials and bridge the gap from single-device characterization to array-level and system-level implementations of neuromorphic computing,leveraging the potential of 2D material-based memristive devices.展开更多
The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide incl...The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.展开更多
The understanding of temperature and time-dependent metal borides precipitation/dissolution is crucial for the design of the transient liquid phase(TLP)bonding process of Ni-based alloys.It however remains elusive des...The understanding of temperature and time-dependent metal borides precipitation/dissolution is crucial for the design of the transient liquid phase(TLP)bonding process of Ni-based alloys.It however remains elusive despite substantial research efforts for many years mainly owing to the uncertainty on the precipitated metal borides and the complex thermo-kinetics in the process.In this paper,we have unambiguously constructed the micro/nano scale map of the precipitated metal borides in the TLP bonded Ni-based Inconel 718 superalloy via a high-throughput transmission electron microscopy(TEM)analysis.Five types of metal borides were found to precipitate in the diffusion affected zone(DAZ)when the isothermal solidification is completed.They are the M_(5)B_(3)with stacking faults,Ti-rich M_(3)B4,and Nb-rich M_(3)B4 at the grain boundaries as well as single-crystalline M_(5)B_(3)and M_(3)B2 inside the grains.Notably,the crystal structure of the faulted M_(5)B_(3)was rationalized by a hybrid modelling approach integrating firstprinciples calculation and TEM experiments.The sublattice model,with the optimized thermodynamic model parameters,was used to reproduce the metal borides precipitation map in the TLP process using DICTRA software.Coupling with multiscale simulation and experimental data,the present work built a modified thermo-kinetic model,which enables the design of the TLP bonding process of Ni-based alloys that often involves complicated time-tempe rature schedules and the precipitation/dissolution of a variety of diffe rent phases.The strategy can be applied to the design of the brazing process of other alloys or hybrid materials such as ceramics and metal.展开更多
Recently,a Schwarz crystal structure with curved grain boundaries(GBs)constrained by twin-boundary(TB)networks was discovered in nanocrystalline Cu through experiments and atomistic simulations.Nanocrystalline Cu with...Recently,a Schwarz crystal structure with curved grain boundaries(GBs)constrained by twin-boundary(TB)networks was discovered in nanocrystalline Cu through experiments and atomistic simulations.Nanocrystalline Cu with nanosized Schwarz crystals exhibited high strength and excellent thermal stability.However,the grainsize effect and associated deformation mechanisms of Schwarz nanocrystals remain unknown.Here,we performed large-scale atomistic simulations to investigate the deformation behaviors and grain-size effect of nanocrystalline Cu with Schwarz crystals.Our simulations showed that similar to regular nanocrystals,Schwarz nanocrystals exhibit a strengthening-softening transition with decreasing grain size.The critical grain size in Schwarz nanocrystals is smaller than that in regular nanocrystals,leading to a maximum strength higher than that of regular nanocrystals.Our simulations revealed that the softening in Schwarz nanocrystals mainly originates from TB migration(or detwinning)and annihilation of GBs,rather than GB-mediated processes(including GB migration,sliding and diffusion)dominating the softening in regular nanocrystals.Quantitative analyses of simulation data further showed that compared with those in regular nanocrystals,the GB-mediated processes in Schwarz nanocrystals are suppressed,which is related to the low volume fraction of amorphous-like GBs and constraints of TB networks.The smaller critical grain size arises from the suppression of GB-mediated processes.展开更多
GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussi...GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a reference.The phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher accuracy.Next,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP potential.Finally,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP potential.The lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic effect.This study provides a theoretical tool for the study of the thermal conductivity of GeTe.展开更多
In this work,we reported a series of monolithic 3D-printed Ni-Mo alloy electrodes for highly efficient water splitting at high current density(1500 mA cm^(-2))with excellent stability,which provides a solution to scal...In this work,we reported a series of monolithic 3D-printed Ni-Mo alloy electrodes for highly efficient water splitting at high current density(1500 mA cm^(-2))with excellent stability,which provides a solution to scale up Ni-Mo catalysts for HER to industry use.All possible Ni-Mo metal/alloy phases were achieved by tuning the atomic composition and heat treatment procedure,and they were investigated through both experiment and simulation,and the optimal NiMo phase shows the best performance.Density functional theory(DFT)calculations elucidate that the NiMo phase has the lowest H2O dissociation energy,which further explains the exceptional performance of NiMo.In addition,the microporosity was modulated via controlled thermal treatment,indicating that the 1100℃sintered sample has the best catalytic performance,which is attributed to the high electrochemically active surface area(ECSA).Finally,the four different macrostructures were achieved by 3D printing,and they further improved the catalytic performance.The gyroid structure exhibits the best catalytic performance of driving 500 mA cm^(-2)at a low overpotential of 228 mV and 1500 mA cm^(-2)at 325 mV,as it maximizes the efficient bubble removal from the electrode surface,which offers the great potential for high current density water splitting.展开更多
To prolong the service life of optics,the feasibility of in situ cleaning of the multilayer mirror(MLM)of tin and its oxidized contamination was investigated using hydrogen plasma at different power levels.Granular ti...To prolong the service life of optics,the feasibility of in situ cleaning of the multilayer mirror(MLM)of tin and its oxidized contamination was investigated using hydrogen plasma at different power levels.Granular tin-based contamination consisting of micro-and macroparticles was deposited on silicon via physical vapor deposition(PVD).The electrodedriven hydrogen plasma at different power levels was systematically diagnosed using a Langmuir probe and a retarding field ion energy analyzer(RFEA).Moreover,the magnitude of the self-biasing voltage was measured at different power levels,and the peak ion energy was corrected for the difference between the RFEA measurements and the self-biasing voltage(E_(RFEA)-eV_(self)).XPS analysis of O 1s and Sn 3d peaks demonstrated the chemical reduction process after 1 W cleaning.Analysis of surface and cross-section morphology revealed that holes emerged on the upper part of the macroparticles while its bottom remained smooth.Hills and folds appeared on the upper part of the microparticles,confirming the top-down cleaning mode with hydrogen plasma.This study provides an in situ electrode-driven hydrogen plasma etching process for tin-based contamination and will provide meaningful guidance for understanding the chemical mechanism of reduction and etching.展开更多
Additive manufacturing of fiber-reinforced polymer composites has garnered great interest due to its potential in fabricating functional products with lightweight characteristics and unique material properties.However...Additive manufacturing of fiber-reinforced polymer composites has garnered great interest due to its potential in fabricating functional products with lightweight characteristics and unique material properties.However,the major concern in polymer composites remains the presence of pore defects,as a thorough understanding of pore formation is insufficient.In this study,a powder-scale multiphysics framework has been developed to simulate the printing process of fiber-reinforced polymer composites in powder bed fusion additive manufacturing.This numerical framework involves various multiphysics phenomena such as particle flow dynamics of fiber-reinforced polymer composite powder,infrared laser–particle interaction,heat transfer,and multiphase fluid flow dynamics.The melt depths of one-layer glass fiber–reinforced polyamide 12 composite parts fabricated by selective laser sintering are measured to validate modelling predictions.The numerical framework is employed to conduct an in-depth investigation of pore formation mechanisms within printed composites.Our simulation results suggest that an increasing fiber weight fraction would lead to a lower densification rate,larger porosity,and lower pore sphericity in the composites.展开更多
Structural intensity (SI) characterization of composite laminates subjected to impact load was dis-cussed. The SI pattern of the laminates which have different fiber orientations and boundary conditions was analyzed. ...Structural intensity (SI) characterization of composite laminates subjected to impact load was dis-cussed. The SI pattern of the laminates which have different fiber orientations and boundary conditions was analyzed. The resultant forces and velocities of the laminates were calculated, and the structural intensity was evaluated. The SI streamlines of carbon fiber reinforced epoxy composite laminates and the steel plates were discussed. The results show that the SI streamlines of the graphite/epoxy laminates are different from that of the steel plates, and the SI streamlines are influenced by the boundaries, the stacking sequence of the composite laminates. The change of the historical central displacement of the graphite/epoxy laminates is fasten than that of the steel plates.展开更多
Anti-parallel β-sheet crystallite as the main component of silk fibroin has attracted much attention due to its superior mechanical properties. In this study, we examine the processes of pulling a peptide chain from ...Anti-parallel β-sheet crystallite as the main component of silk fibroin has attracted much attention due to its superior mechanical properties. In this study, we examine the processes of pulling a peptide chain from β-sheet crystallite using steered molecular dynamics simulations to investigate the rupture behavior of the crystallite. We show that the failure of β-sheet crystallite was accompanied by a propagation of instability of hydrogen-bonds （H-bonds） in the crystallite. In addition, we find that there is an optimum size of the crystallite at which the H-bonds can work cooperatively to achieve the highest shear strength. In addition, we find that the stiffness of loading device and the loading rates have significant effects on the rupture behavior of β-sheet crystallite. The stiff loading device facilitates the rebinding of the Hbond network in the stick-slip motion between the chains, while the soft one suppresses it. Moreover, the rupture force of β-sheet crystallites decreases with loading rate. Particularly, when the loading rate decreases to a critical value, the rupture force of the β-sheet crystallite becomes independent of the loading rates. This study provides atomistic details of rupture behaviors of β-sheet crystallite, and, therefore, sheds valuable light on the underlying mechanism of the superior mechanical properties of silk fibroin.展开更多
Two-dimensional （2D） materials, such as graphene, phosphorene, and transition metal dichalcogenides （e.g., MoS2 and WS2）, have attracted a great deal of attention recently due to their extraordinary structural, me...Two-dimensional （2D） materials, such as graphene, phosphorene, and transition metal dichalcogenides （e.g., MoS2 and WS2）, have attracted a great deal of attention recently due to their extraordinary structural, mechanical, and physical properties. In particular, 2D materials have shown great potential for thermal management and thermoelectric energy generation. In this article, we review the recent advances in the study of thermal properties of 2D materials. We first review some important aspects in thermal conductivity of graphene and discuss the possibility to enhance the ultra-high thermal conductivity of graphene. Next, we discuss thermal conductivity of MoS2 and the new strategy for thermal management of MoS2 device. Subsequently, we discuss the anisotropic thermal properties of phosphorene. Finally, we review the application of 2D materials in thermal devices, including thermal rectifier and thermal modulator.展开更多
Cutting-edge heat spreaders for soft and planar electronics require not only high thermal conductivity and a certain degree of flexibility but also remarkable self-adhesion without thermal interface materials, elastic...Cutting-edge heat spreaders for soft and planar electronics require not only high thermal conductivity and a certain degree of flexibility but also remarkable self-adhesion without thermal interface materials, elasticity, arbitrary elongation along with soft devices, and smart properties involving thermal self-healing, thermochromism and so on. Nacre-like composites with excellent in-plane heat dissipation are ideal as heat spreaders for thin and planar electronics. However, the intrinsically poor viscoelasticity, i.e., adhesion and elasticity, prevents them from simultaneous self-adhesion and arbitrary elongation along with current flexible devices as well as incurring high interfacial thermal impedance. In this paper, we propose a soft thermochromic composite(STC) membrane with a layered structure, considerable stretchability, high in-plane thermal conductivity(~30 Wm^(-1) K^(-1)), low thermal contact resistance(~12 mm^2 KW^(-1), 4–5 times lower than that of silver paste), strong yet sustainable adhesion forces(~4607 Jm^(-2), 2220 Jm^(-2) greater than that of epoxy paste) and self-healing efficiency. As a self-adhesive heat spreader, it implements efficient cooling of various soft electronics with a temperature drop of 20℃ than the polyimide case. In addition to its self-healing function, the chameleon-like behavior of STC facilitates temperature monitoring by the naked eye, hence enabling smart thermal management.展开更多
Graphene is a two-dimensional material that can be folded into diverse and yet interesting nanostructures like macro-scale paper origami.Folding of graphene not only makes different morphological configurations but al...Graphene is a two-dimensional material that can be folded into diverse and yet interesting nanostructures like macro-scale paper origami.Folding of graphene not only makes different morphological configurations but also modifies their mechanical and thermal properties.Inspired by paper origami,herein we studied systemically the effects of creases,where sp^(2)to sp^(3)bond transformation occurs,on the thermal properties of graphene origami using molecular dynamics(MD)simulations.Our MD simulation results show that tensile strain reduces(not increases)the interfacial thermal resistance owing to the presence of the crease.This unusual phenomenon is explained by the micro-heat flux migration and stress distribution.Our findings on the graphene origami enable the design of the next-generation thermal management devices and flexible electronics with tuneable properties.展开更多
Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs,...Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs, including their phonon dispersion, relaxation time, mean free path （MFP）, and thermal conductivities. In particular, the experimental and theoretical studies reveal that the TMDs have relatively low thermal conductivities due to the short phonon group velocity and MFP, which poses a significant challenge for efficient thermal management of TMDs-based devices. Importantly, recent studies have shown that this issue could be largely addressed by connecting TMDs and other materials （such as metal electrode and graphene） with chemical bonds, and a relatively high interracial thermal conductance （ITC） could be achieved at the covalent bonded interface. The ITC of MoS2/Au interface with chemical edge contact is more than 10 times higher than that with physical side contact. In this article, we review recent advances in the study of TMD-related ITC. The effects of temperature, interfacial vacancy, contact orientation, and phonon modes on the edge-contacted interface are briefly discussed.展开更多
基金the financial supports from the National Key Research and Development Program of China (No. 2022YFB3707501)the National Natural Science Foundation of China (No. 51701083)+1 种基金the GDAS Project of Science and Technology Development, China (No. 2022GDASZH2022010107)the Guangzhou Basic and Applied Basic Research Foundation, China (No. 202201010686)。
文摘Based on experimental data,machine learning(ML) models for Young's modulus,hardness,and hot-working ability of Ti-based alloys were constructed.In the models,the interdiffusion and mechanical property data were high-throughput re-evaluated from composition variations and nanoindentation data of diffusion couples.Then,the Ti-(22±0.5)at.%Nb-(30±0.5)at.%Zr-(4±0.5)at.%Cr(TNZC) alloy with a single body-centered cubic(BCC) phase was screened in an interactive loop.The experimental results exhibited a relatively low Young's modulus of(58±4) GPa,high nanohardness of(3.4±0.2) GPa,high microhardness of HV(520±5),high compressive yield strength of(1220±18) MPa,large plastic strain greater than 30%,and superior dry-and wet-wear resistance.This work demonstrates that ML combined with high-throughput analytic approaches can offer a powerful tool to accelerate the design of multicomponent Ti alloys with desired properties.Moreover,it is indicated that TNZC alloy is an attractive candidate for biomedical applications.
基金supported by the National Natural Science Foundation of China(Grant No.12374253,12074053,12004064)J.G.thanks the Foreign talents project(G2022127004L),The authors also acknowledge computer support from the Shanghai Supercomputer Center,the DUT Supercomputing Center,and the Tianhe supercomputer of Tianjin Center.
文摘Surface-supported clusters forming by aggregation of excessive adatoms could be the main defects of 2D materials after chemical vapor deposition.They will significantly impact the electronic/magnetic properties.Moreover,surface supported atoms are also widely explored for high active and selecting catalysts.Severe deformation,even dipping into the surface,of these clusters can be expected because of the very active edge of clusters and strong interaction between supported clusters and surfaces.However,most models of these clusters are supposed to simply float on the top of the surface because ab initio simulations cannot afford the complex reconstructions.Here,we develop an accurate graph neural network machine learning potential(MLP)from ab initio data by active learning architecture through fine-tuning pre-trained models,and then employ the MLP into Monte Carlo to explore the structural evolutions of Mo and S clusters(1-8 atoms)on perfect and various defective MoS2 monolayers.Interestingly,Mo clusters can always sink and embed themselves into MoS2 layers.In contrast,S clusters float on perfect surfaces.On the defective surface,a few S atoms will fill the vacancy and rest S clusters float on the top.Such significant structural reconstructions should be carefully taken into account.
基金support from the BRICS STI Framework Programme(No.52261145703)National Research Foundation+2 种基金Singapore under Award No.NRF-CRP24-2020-0002the Italy-Singapore Science and Technology Cooperation(Grant No.R23101R040)the use of computing resources at the A*STAR Computational Centre and National Supercomputer Centre,Singapore。
文摘The limited ion/electron transport kinetics and insufficient crystalline stability of TiNb_(2)O_(7)(TNO)present significant challenges to the development of high-performance lithium-ion batteries(LIBs)with fastcharging capabilities and long cycle life.Here we propose a dual-modification strategy combining Ndoped carbon(NC)coating and Co^(2+)/W^(6+)doping,which not only enhances ionic and electronic conductivity but also effectively regulates volume expansion during electrochemical cycling.Upon Li+ion insertion,a significant reduction in the unit cell expansion coefficient of doped TNO is observed,from 7.48%(pristine TNO)to 5.37%(with 3%W^(6+)doping)and 4.65%(with 3%Co^(2+)doping),alo ng with lowered lattice distortion and improved uniformity in internal strain release.Density functional theory(DFT)simulation demonstrates that Co^(2+)and W^(6+)ions preferentially substitute Ti^(4+)sites in the TNO crystal,leading to the improved electronic conductivity by narrowing the bandgap.Moreover,Co^(2+)doping creates lower electron density and wider Li+ion transport channels than W^(6+)doping.The optimized 3Co-TNO@NC anode delivers a remarkable power density of 11.0 kW kg^(-1)at 20 C while maintaining a high reversible capacity of 150.9 mAh g^(-1)at 10 C after 2000 cycles.It also exhibits excellent compatibility in full cells,paired well with LiFePO_(4)(137.9 mAh g^(-1)after 2000 cycles)and Ni-rich LiNi_(0.8)Co_(0.1)Mn_(0.1)(130.9 mAh g^(-1)after 500cycles)cathodes at 5 C,highlighting its potential as a high-safety,low-strain anode material for highpower LIBs.
基金financial support from the National Natural Science Foundation for Youth of China(Grant No.51701083)the Guangdong Provincial Natural Science Foundation for Doctoral Research Project(Grant No.2017A030310519)+4 种基金the Fundamental Research Funds for the Central Universities(Grant No.21617340)the Scientific Research Funds for the Talents and the Innovation Foundation of Jinan University,Guangzhou,Chinathe open foundation of Guangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials,Guangxi University(Grant No.2019GXYSOF09)the Open Fund of National Joint Engineering Research Center for abrasion control and molding of metal materials(Grant No.HKDNM201903)financial support from the National Key Research and Development Project(Grant No.2020YFC1107202)。
文摘By a combination of the nanoindentation and electron probe microanalysis(EPMA)techniques,the traditional diffusion couple technique is extended to map the mechanical property of β-type Ti alloys over a wide composition range,which can be utilized to develop very versatile novel bio-Ti alloys for hard tissue re placements in arti ficial bones,joints,and dental implants.To create complete single-phase composition ranges of Ti-based bcc solid solution,12 types of bcc Ti-Nb-Zr-Mo/Ti-Nb-Zr-Ta quaternary diffusion couples were fabricated and annealed at 1273 K for 25 h.In this way,the composition-mechanical property relationships in the vast composition space of Ti-based alloys were established using EPMA and nanoindentation probes.Notably,the measured composition-dependent Young’s moduli,hardness,and elastic recovery as well as the derived ratio of hardness to Young’s modulus,and the ratio of the cube of hardness to the square of Young’s modulus,in the developed compositional mechanical property database,were visualized in a five-dimensional scatter plot.This enables an effective tool to screen the Ti-Nb-Zr-based alloys fororthopedic and dental applications according to different clinical requirements,and to rationalize the fundamental mechanical relationships in the rapid development of β-Ti alloys.
基金supported by the National Natural Science Foundation of China(62103265)the“ChenGuang Program”Supported by the Shanghai Education Development Foundation+1 种基金Shanghai Municipal Education Commission of China(20CG11)the Young Elite Scientists Sponsorship Program by Cast of China Association for Science and Technology。
文摘Traditionally,offline optimization of power systems is acceptable due to the largely predictable loads and reliable generation.The increasing penetration of fluctuating renewable generation and internet-of-things devices allowing for fine-grained controllability of loads have led to the diminishing applicability of offline optimization in the power systems domain,and have redirected attention to online optimization methods.However,online optimization is a broad topic that can be applied in and motivated by different settings,operated on different time scales,and built on different theoretical foundations.This paper reviews the various types of online optimization techniques used in the power systems domain and aims to make clear the distinction between the most common techniques used.In particular,we introduce and compare four distinct techniques used covering the breadth of online optimization techniques used in the power systems domain,i.e.,optimization-guided dynamic control,feedback optimization for single-period problems,Lyapunov-based optimization,and online convex optimization techniques for multi-period problems.Lastly,we recommend some potential future directions for online optimization in the power systems domain.
基金the Aerospace Program and Agency for Science,Technology and Research,Singapore(A*STAR)
文摘In this study, shot peening is applied to the titanium alloy Ti–6Al–4V, and the surface treatment effect on fatigue life of shot-peened specimens under high cycle loading is investigated. The induced residual stress is measured by using the orbital hole-drilling method. Surface profilometer and optical microscopy are employed to characterize the surface roughness and morphology. The deformed microstructure layers of the shot-peened specimens are investigated by using scanning electron microscopy. Experiments reveal that the fatigue life of Ti–6Al–4V is improved by the shot peening process, and the surface pre-peening polishing. The combination of pre-and post-peening polishing treatments further improves fatigue life of Ti–6Al–4V specimens. The present work provides useful guidelines for developing more efficient shot peening strategies.
基金This work was supported by the National Research Foundation,Singapore under Award No.NRF-CRP24-2020-0002.
文摘The conventional computing architecture faces substantial chal-lenges,including high latency and energy consumption between memory and processing units.In response,in-memory computing has emerged as a promising alternative architecture,enabling computing operations within memory arrays to overcome these limitations.Memristive devices have gained significant attention as key components for in-memory computing due to their high-density arrays,rapid response times,and ability to emulate biological synapses.Among these devices,two-dimensional(2D)material-based memristor and memtransistor arrays have emerged as particularly promising candidates for next-generation in-memory computing,thanks to their exceptional performance driven by the unique properties of 2D materials,such as layered structures,mechanical flexibility,and the capability to form heterojunctions.This review delves into the state-of-the-art research on 2D material-based memristive arrays,encompassing critical aspects such as material selection,device perfor-mance metrics,array structures,and potential applications.Furthermore,it provides a comprehensive overview of the current challenges and limitations associated with these arrays,along with potential solutions.The primary objective of this review is to serve as a significant milestone in realizing next-generation in-memory computing utilizing 2D materials and bridge the gap from single-device characterization to array-level and system-level implementations of neuromorphic computing,leveraging the potential of 2D material-based memristive devices.
基金Agency for Science,Technology and Research(A*STAR),under the RIE2020 Advanced Manufacturing and Engineering(AME)Programmatic Grant(Grant no.A18B1b0061)。
文摘The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.
基金financially supported by the National Supercomputing Centre Singapore for the use of its high-performance computing facilitiesthe financial support from grant A1898b0043 sponsored by the Agency for Science,Technology and Research(ASTAR),Singaporethe financial support from ASTAR Metal Alloy Design and Synthesis program(SC25/18-8R1715-PRJ1)。
文摘The understanding of temperature and time-dependent metal borides precipitation/dissolution is crucial for the design of the transient liquid phase(TLP)bonding process of Ni-based alloys.It however remains elusive despite substantial research efforts for many years mainly owing to the uncertainty on the precipitated metal borides and the complex thermo-kinetics in the process.In this paper,we have unambiguously constructed the micro/nano scale map of the precipitated metal borides in the TLP bonded Ni-based Inconel 718 superalloy via a high-throughput transmission electron microscopy(TEM)analysis.Five types of metal borides were found to precipitate in the diffusion affected zone(DAZ)when the isothermal solidification is completed.They are the M_(5)B_(3)with stacking faults,Ti-rich M_(3)B4,and Nb-rich M_(3)B4 at the grain boundaries as well as single-crystalline M_(5)B_(3)and M_(3)B2 inside the grains.Notably,the crystal structure of the faulted M_(5)B_(3)was rationalized by a hybrid modelling approach integrating firstprinciples calculation and TEM experiments.The sublattice model,with the optimized thermodynamic model parameters,was used to reproduce the metal borides precipitation map in the TLP process using DICTRA software.Coupling with multiscale simulation and experimental data,the present work built a modified thermo-kinetic model,which enables the design of the TLP bonding process of Ni-based alloys that often involves complicated time-tempe rature schedules and the precipitation/dissolution of a variety of diffe rent phases.The strategy can be applied to the design of the brazing process of other alloys or hybrid materials such as ceramics and metal.
基金the financial support from National Natural Science Foundation of China (Grants Nos.12325203,91963117,and 11921002)。
文摘Recently,a Schwarz crystal structure with curved grain boundaries(GBs)constrained by twin-boundary(TB)networks was discovered in nanocrystalline Cu through experiments and atomistic simulations.Nanocrystalline Cu with nanosized Schwarz crystals exhibited high strength and excellent thermal stability.However,the grainsize effect and associated deformation mechanisms of Schwarz nanocrystals remain unknown.Here,we performed large-scale atomistic simulations to investigate the deformation behaviors and grain-size effect of nanocrystalline Cu with Schwarz crystals.Our simulations showed that similar to regular nanocrystals,Schwarz nanocrystals exhibit a strengthening-softening transition with decreasing grain size.The critical grain size in Schwarz nanocrystals is smaller than that in regular nanocrystals,leading to a maximum strength higher than that of regular nanocrystals.Our simulations revealed that the softening in Schwarz nanocrystals mainly originates from TB migration(or detwinning)and annihilation of GBs,rather than GB-mediated processes(including GB migration,sliding and diffusion)dominating the softening in regular nanocrystals.Quantitative analyses of simulation data further showed that compared with those in regular nanocrystals,the GB-mediated processes in Schwarz nanocrystals are suppressed,which is related to the low volume fraction of amorphous-like GBs and constraints of TB networks.The smaller critical grain size arises from the suppression of GB-mediated processes.
基金Project supported by the A*STAR Computational Resource Centre through the use of its high-performance computing facilitiesfinancial support from the China Scholarship Council (Grant No.202206120136)。
文摘GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a reference.The phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher accuracy.Next,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP potential.Finally,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP potential.The lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic effect.This study provides a theoretical tool for the study of the thermal conductivity of GeTe.
文摘In this work,we reported a series of monolithic 3D-printed Ni-Mo alloy electrodes for highly efficient water splitting at high current density(1500 mA cm^(-2))with excellent stability,which provides a solution to scale up Ni-Mo catalysts for HER to industry use.All possible Ni-Mo metal/alloy phases were achieved by tuning the atomic composition and heat treatment procedure,and they were investigated through both experiment and simulation,and the optimal NiMo phase shows the best performance.Density functional theory(DFT)calculations elucidate that the NiMo phase has the lowest H2O dissociation energy,which further explains the exceptional performance of NiMo.In addition,the microporosity was modulated via controlled thermal treatment,indicating that the 1100℃sintered sample has the best catalytic performance,which is attributed to the high electrochemically active surface area(ECSA).Finally,the four different macrostructures were achieved by 3D printing,and they further improved the catalytic performance.The gyroid structure exhibits the best catalytic performance of driving 500 mA cm^(-2)at a low overpotential of 228 mV and 1500 mA cm^(-2)at 325 mV,as it maximizes the efficient bubble removal from the electrode surface,which offers the great potential for high current density water splitting.
基金funded by the Institutional Research Fund from Sichuan University(No.2020SCUNL211)。
文摘To prolong the service life of optics,the feasibility of in situ cleaning of the multilayer mirror(MLM)of tin and its oxidized contamination was investigated using hydrogen plasma at different power levels.Granular tin-based contamination consisting of micro-and macroparticles was deposited on silicon via physical vapor deposition(PVD).The electrodedriven hydrogen plasma at different power levels was systematically diagnosed using a Langmuir probe and a retarding field ion energy analyzer(RFEA).Moreover,the magnitude of the self-biasing voltage was measured at different power levels,and the peak ion energy was corrected for the difference between the RFEA measurements and the self-biasing voltage(E_(RFEA)-eV_(self)).XPS analysis of O 1s and Sn 3d peaks demonstrated the chemical reduction process after 1 W cleaning.Analysis of surface and cross-section morphology revealed that holes emerged on the upper part of the macroparticles while its bottom remained smooth.Hills and folds appeared on the upper part of the microparticles,confirming the top-down cleaning mode with hydrogen plasma.This study provides an in situ electrode-driven hydrogen plasma etching process for tin-based contamination and will provide meaningful guidance for understanding the chemical mechanism of reduction and etching.
基金supported by the RIE2020 Industry Alignment Fund–Industry Collaboration Projects(IAF–ICP)Funding Initiative,Singapore and cash and in-kind contribution from the industry partner,HP Inc.
文摘Additive manufacturing of fiber-reinforced polymer composites has garnered great interest due to its potential in fabricating functional products with lightweight characteristics and unique material properties.However,the major concern in polymer composites remains the presence of pore defects,as a thorough understanding of pore formation is insufficient.In this study,a powder-scale multiphysics framework has been developed to simulate the printing process of fiber-reinforced polymer composites in powder bed fusion additive manufacturing.This numerical framework involves various multiphysics phenomena such as particle flow dynamics of fiber-reinforced polymer composite powder,infrared laser–particle interaction,heat transfer,and multiphase fluid flow dynamics.The melt depths of one-layer glass fiber–reinforced polyamide 12 composite parts fabricated by selective laser sintering are measured to validate modelling predictions.The numerical framework is employed to conduct an in-depth investigation of pore formation mechanisms within printed composites.Our simulation results suggest that an increasing fiber weight fraction would lead to a lower densification rate,larger porosity,and lower pore sphericity in the composites.
基金the National Natural Science Founda-tion of China (No. 10472084)
文摘Structural intensity (SI) characterization of composite laminates subjected to impact load was dis-cussed. The SI pattern of the laminates which have different fiber orientations and boundary conditions was analyzed. The resultant forces and velocities of the laminates were calculated, and the structural intensity was evaluated. The SI streamlines of carbon fiber reinforced epoxy composite laminates and the steel plates were discussed. The results show that the SI streamlines of the graphite/epoxy laminates are different from that of the steel plates, and the SI streamlines are influenced by the boundaries, the stacking sequence of the composite laminates. The change of the historical central displacement of the graphite/epoxy laminates is fasten than that of the steel plates.
基金supported by the National Science Foundation of China (Grants 11025208, 11372042, 11221202, and 11202026)the support from CSIRO-Intelligent Processing TCP+1 种基金CAFHS’ Capability Development FundCSIRO-Advanced Materials TCP
文摘Anti-parallel β-sheet crystallite as the main component of silk fibroin has attracted much attention due to its superior mechanical properties. In this study, we examine the processes of pulling a peptide chain from β-sheet crystallite using steered molecular dynamics simulations to investigate the rupture behavior of the crystallite. We show that the failure of β-sheet crystallite was accompanied by a propagation of instability of hydrogen-bonds （H-bonds） in the crystallite. In addition, we find that there is an optimum size of the crystallite at which the H-bonds can work cooperatively to achieve the highest shear strength. In addition, we find that the stiffness of loading device and the loading rates have significant effects on the rupture behavior of β-sheet crystallite. The stiff loading device facilitates the rebinding of the Hbond network in the stick-slip motion between the chains, while the soft one suppresses it. Moreover, the rupture force of β-sheet crystallites decreases with loading rate. Particularly, when the loading rate decreases to a critical value, the rupture force of the β-sheet crystallite becomes independent of the loading rates. This study provides atomistic details of rupture behaviors of β-sheet crystallite, and, therefore, sheds valuable light on the underlying mechanism of the superior mechanical properties of silk fibroin.
基金Project supported by the Science and Engineering Research Council,Singapore(Grant No.152-70-00017)the Agency for Science,Technology and Research(A*STAR)Singapore
文摘Two-dimensional （2D） materials, such as graphene, phosphorene, and transition metal dichalcogenides （e.g., MoS2 and WS2）, have attracted a great deal of attention recently due to their extraordinary structural, mechanical, and physical properties. In particular, 2D materials have shown great potential for thermal management and thermoelectric energy generation. In this article, we review the recent advances in the study of thermal properties of 2D materials. We first review some important aspects in thermal conductivity of graphene and discuss the possibility to enhance the ultra-high thermal conductivity of graphene. Next, we discuss thermal conductivity of MoS2 and the new strategy for thermal management of MoS2 device. Subsequently, we discuss the anisotropic thermal properties of phosphorene. Finally, we review the application of 2D materials in thermal devices, including thermal rectifier and thermal modulator.
基金the financial support from the National Science Foundation of China (NSFC) (No.52103178)Science and Technology Project of Sichuan Province (No. 2023NSFSC0997)+2 种基金Sixth Two-hundred Talent B plan of Sichuan Universitysupport by the Australian Research Council Discovery Program (DP190103290)Australian Research Council Future Fellowships (FT200100730, FT210100804)。
文摘Cutting-edge heat spreaders for soft and planar electronics require not only high thermal conductivity and a certain degree of flexibility but also remarkable self-adhesion without thermal interface materials, elasticity, arbitrary elongation along with soft devices, and smart properties involving thermal self-healing, thermochromism and so on. Nacre-like composites with excellent in-plane heat dissipation are ideal as heat spreaders for thin and planar electronics. However, the intrinsically poor viscoelasticity, i.e., adhesion and elasticity, prevents them from simultaneous self-adhesion and arbitrary elongation along with current flexible devices as well as incurring high interfacial thermal impedance. In this paper, we propose a soft thermochromic composite(STC) membrane with a layered structure, considerable stretchability, high in-plane thermal conductivity(~30 Wm^(-1) K^(-1)), low thermal contact resistance(~12 mm^2 KW^(-1), 4–5 times lower than that of silver paste), strong yet sustainable adhesion forces(~4607 Jm^(-2), 2220 Jm^(-2) greater than that of epoxy paste) and self-healing efficiency. As a self-adhesive heat spreader, it implements efficient cooling of various soft electronics with a temperature drop of 20℃ than the polyimide case. In addition to its self-healing function, the chameleon-like behavior of STC facilitates temperature monitoring by the naked eye, hence enabling smart thermal management.
基金support by the National Natural Science Foundation of China(Grant Nos.11972171,11502217)the Programs of Innovation and Entrepreneurship of Jiangsu Province+2 种基金the Fundamental Research Funds for the Central Universities(Nos.2452015054,2452017122)China Postdoctoral Science Foundation(No.2015M570854 and 2016T90949)Open Fund of Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education(NUAA)(Grant No.INMD-2019M08)
文摘Graphene is a two-dimensional material that can be folded into diverse and yet interesting nanostructures like macro-scale paper origami.Folding of graphene not only makes different morphological configurations but also modifies their mechanical and thermal properties.Inspired by paper origami,herein we studied systemically the effects of creases,where sp^(2)to sp^(3)bond transformation occurs,on the thermal properties of graphene origami using molecular dynamics(MD)simulations.Our MD simulation results show that tensile strain reduces(not increases)the interfacial thermal resistance owing to the presence of the crease.This unusual phenomenon is explained by the micro-heat flux migration and stress distribution.Our findings on the graphene origami enable the design of the next-generation thermal management devices and flexible electronics with tuneable properties.
基金financial support by the Agency for Science, Technology and Research (A*STAR), Singaporethe use of computing resources at the A*STAR Computational Resource Centre, Singaporesupported in part by the Science and Engineering Research Council (152-70-00017)
文摘Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs, including their phonon dispersion, relaxation time, mean free path （MFP）, and thermal conductivities. In particular, the experimental and theoretical studies reveal that the TMDs have relatively low thermal conductivities due to the short phonon group velocity and MFP, which poses a significant challenge for efficient thermal management of TMDs-based devices. Importantly, recent studies have shown that this issue could be largely addressed by connecting TMDs and other materials （such as metal electrode and graphene） with chemical bonds, and a relatively high interracial thermal conductance （ITC） could be achieved at the covalent bonded interface. The ITC of MoS2/Au interface with chemical edge contact is more than 10 times higher than that with physical side contact. In this article, we review recent advances in the study of TMD-related ITC. The effects of temperature, interfacial vacancy, contact orientation, and phonon modes on the edge-contacted interface are briefly discussed.
