We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write co...We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write conflicts caused by using Newton’s third law.Our method eliminates serialization bottle-neck without extra memory.We implement our PTS method using OpenMP.Afterwards,we discuss the influence of the cutoff if statement on the performance of vectorization in MD simulations.We propose a pre-searching neighbors method,which makes about 70%atoms meet the cutoff check,reducing a large amount of redundant calculation.The experiment results prove our PTS method is scalable and efficient.In double precision,our 256-bit SIMD implementation is about 3×faster than the scalar version.展开更多
Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simula...Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simulations to explore the CSRO effect on the generation and evolution behaviors of irradiation defects.The results demonstrate that CSRO can suppress the formation of Frenkel pairs in TiVTaNb HEAs,with the suppression effect becoming more pronounced as the degree of CSRO increases.CSRO can change the types of interstitial defects generated during cascade collisions.Specifically,as the degree of CSRO increases,the proportion of Ti-related interstitials shows a marked enhancement,primarily evidenced by a significant rise in Ti–Ti dumbbells accompanied by a corresponding decrease in Ti–V dumbbells.CSRO exhibits negligible influence on defect clustering and the nucleation and evolution of dislocation loops.Regardless of CSRO conditions,TiVTaNb HEAs preserve exceptional radiation tolerance throughout the cascade damage process,suggesting that the intrinsic properties of this multi-principal element system dominate its radiation response.These findings provide fundamental insights into the CSRO effect on defect formation and evolution behaviors in HEAs,which may provide new design strategies for high-entropy alloys.展开更多
All-solid-state batteries(ASSBs)represent a next-generation energy storage technology,offering enhanced safety,higher energy density,and improved cycling stability compared to conventional liquid-electrolyte-based lit...All-solid-state batteries(ASSBs)represent a next-generation energy storage technology,offering enhanced safety,higher energy density,and improved cycling stability compared to conventional liquid-electrolyte-based lithium-ion batteries.Understanding and optimizing the complex chemistries and interfaces that underpin ASSB performance present significant challenges from both experimental and modeling perspectives.In particular,atomistic simulations face difficulties in capturing the complex structure,disorder,and dynamic evolution of materials and interfaces under practically relevant conditions.While established methods such as density functional theory and classical force fields have provided valuable insights,some questions remain difficult to address,particularly those involving large system sizes or long timescales.Recently,machine learning interatomic potentials(MLIPs)have emerged as a transformative tool,enabling atomistic simulations at length and time scales that were previously challenging to access with conventional approaches.By delivering near first-principles accuracy with much greater efficiency,MLIPs open new avenues for large-scale,long-timescale,and high-throughput simulations of solid-state battery materials.In this review,we present a comparative overview of density functional theory,classical force fields,and MLIPs,highlighting their respective strengths and limitations in ASSB research.We then discuss how MLIPs enable simulations that reach longer timescales,larger system sizes,and support high-throughput calculations,providing unique insights into ion transport and interfacial evolution in ASSBs.Finally,we conclude with a summary and outlook on current challenges and future opportunities for expanding MLIP capabilities and accelerating their impact in solid-state battery research.展开更多
Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulati...Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulations due to the limitations of experimental methods.To promote the reliable application of machine potentials in high-entropy alloy simulations,first,this work uses NEP models trained on two different datasets to predict the SRO coefficients of NbMoTaW.The results show that within the same machine learning framework,there are significant differences in the prediction of SRO coefficients for the Nb-Nb atomic pair.Subsequently,this work predicts the SRO coefficients of NbMoTaW using the NEP model and the SNAP model,both of which are trained on the same dataset.The results reveal significant discrepancies in SRO predictions for like-element pairs(e.g.,Nb-Nb and W-W)between the two potentials,despite the identical training data.The findings of this study indicate that discrepancies in the prediction results of SRO coefficients can arise from either the same machine learning framework trained on different datasets or different learning frameworks trained on the same dataset.This reflects possible incompleteness in the current training set's coverage of local chemical environments at the atomic scale.Future research should establish unified evaluation standards to assess the capability of training sets to accurately describe complex atomic-scale behaviors such as SRO.展开更多
The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments ...The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments and accommodates techniques including single-crystal diffraction,powder diffraction,and grazing-incidence wide-angle X-ray scattering(GIWAXS)to enable the characterization of long-range ordered atomic structures.The academic community associated with BL17B engages in research domains encompassing biology,environment,energy,and materials,and a pronounced demand for characterizing short-range ordered structures exists.To address these requirements,BL17B established an advanced X-ray absorption fine structure(XAFS)experimental platform that enabled it to address a wide range of systems,from crystalline to amorphous and from long-range order to short-range order.The XAFS platform allows simultaneous XAFS data acquisition for both the transmission and fluorescence modes within an energy range of 5-23 keV,encompassing the K-edges of titanium to ruthenium and the L3-edges of cesium to bismuth.The platform exemplifies high levels of automation achieved through automated sample assessment and data collection based on large-capacity sample wheels that facilitate remote sample loading.When integrated with a highly integrated control system that simplifies experimental preparation and data collection,the XAFS platform significantly bolsters experimental efficiency and enhances user experience.Notably,the platform boasts an impressively low extended X-ray absorption fine structure(EXAFS)detection limit of 0.04 wt%for dilute copper phthalocyanine(CuPc)samples and an even more remarkable X-ray absorption near edge structure(XANES)detection threshold of 0.01 wt%.These results demonstrate the methodology?s reliability in low-concentration sample analysis,confirming its capability to generate high-quality XAFS data.展开更多
Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the f...Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the first attempt at calculating the energy spectrum for this potential, which was introduced by H. Bahlouli and A. D. Alhaidari and for which they obtained the “potential parameter spectrum”. Our results are also independently verified using a direct method of diagonalizing the Hamiltonian matrix in the J-matrix basis.展开更多
This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potent...This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potential and centrifugal barrier are taken into account. Their effects on the states and photo-absorption spectrum are analysed in detail. This demonstrates that the geometric features of classical orbits are of special importance for modulations of the spectral pattern. Thus the weak polarization as well as the reduction of correlation of electrons induced by short-ranged potentials give rise to the recurrence spectra of lithium M = 1 atoms more compact than that of the M = 0 one, which is in good agreement with the experimental prediction.展开更多
Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the poten...Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the potential rangeρ=14 and the number of atoms N up to 400.All the putative global minima reported in the literature have been successfully reproduced with relatively high success ratios.Compared to the available results for N≤240 and several larger Morse clusters,new global minima(and local minima)with lower energies have been found out for N=164,175,188,193,194,197,239,246,260,318,and 389.Clusters with magic numbers are figured out through fitting the size-dependent global minimum energies.The cluster structures tend to be close-packed for short-range potential with large N.展开更多
Creep is an important mechanical property of refractory high-entropy alloys(RHEAs)at high temperatures.The existence of short-range order(SRO)and its ability to improve the strength or plasticity of high-entropy alloy...Creep is an important mechanical property of refractory high-entropy alloys(RHEAs)at high temperatures.The existence of short-range order(SRO)and its ability to improve the strength or plasticity of high-entropy alloys(HEAs)have been experimentally proven.However,there is still little research on the correlation between SRO and creep behavior.The mechanism of SRO influencing creep behavior is not yet clear.In this work,the creep behaviors of TiVTaNb RHEA with and without SRO were simulated at various temperatures and stresses using molecular dynamics methods,and the effects of SRO on creep behavior were analyzed.The results show that the SRO is energetically favorable for occurrence in this RHEA.For polycrystalline RHEAs,grain boundary energy is an important driving force for the formation of SRO.Significantly,under the same conditions,the SRO can reduce the steady-state creep rate and change the creep mechanism of the RHEA.Specifically,the models with SRO will exhibit lower stress exponent and grain-size exponent.A mechanism by which SRO reduces the effects of grain boundaries on creep has been discovered.These phenomena can be well explained by the effects of SRO on atomic diffusion.In addition,by analyzing the diffusion ability of different elements,SRO can induce localization of atomic diffusion,resulting in strain localization under high stresses.This work highlights the importance of SRO on the creep of RHEAs and provides a reference for establishing a reasonable creep model of RHEAs.展开更多
Missile-borne short-range infrared detection(SIRD)technology is commonly used in military ground target detection.In complex battlefield environments,achieving precise strike on ground target is a challenging task.How...Missile-borne short-range infrared detection(SIRD)technology is commonly used in military ground target detection.In complex battlefield environments,achieving precise strike on ground target is a challenging task.However,real battlefield data is limited,and equivalent experiments are costly.Currently,there is a lack of comprehensive physical modeling and numerical simulation methods for SIRD.To this end,this study proposes a SIRD simulation framework incorporating full-link physical response,which is integrated through the radiative transfer layer,the sensor response layer,and the model-driven layer.In the radiative transfer layer,a coupled dynamic detection model is established to describe the external optical channel response of the SIRD system by combining the infrared radiation model and the geometric measurement model.In the sensor response layer,considering photoelectric conversion and signal processing,the internal signal response model of the SIRD system is established by a hybrid mode of parametric modeling and analog circuit analysis.In the model-driven layer,a cosimulation application based on a three-dimensional virtual environment is proposed to drive the full-link physical model,and a parallel ray tracing method is employed for real-time synchronous simulation.The proposed simulation framework can provide pixel-level signal output and is verified by the measured data.The evaluation results of the root mean square error(RMSE)and the Pearson correlation coefficient(PCC)show that the simulated data and the measured data achieve good consistency,and the evaluation results of the waveform eigenvalues indicate that the simulated signals exhibit low errors compared to the measured signals.The proposed simulation framework has the potential to acquire large sample datasets of SIRD under various complex battlefield environments and can provide an effective data source for SIRD application research.展开更多
Chemical short-range order(SRO)in multi-principal element alloys(MPEAs)and its unprecedented benefits on materials performance have been elucidated in recent experimental observations.Hence,manipulating the fine struc...Chemical short-range order(SRO)in multi-principal element alloys(MPEAs)and its unprecedented benefits on materials performance have been elucidated in recent experimental observations.Hence,manipulating the fine structure of SRO and its interaction with other coexisting SROs or defects becomes increasingly crucial for MPEAs design.Here,using TiZrNb,TiZrVNb,and TiZrV as the model systems,SRO and its interaction with surrounding environment,as well as its effects on mechanical properties are comprehensively explored through density functional theory-based Monte Carlo simulations.We find that both TiZrNb and TiZrVNb exhibit Ti-Zr SRO and Nb-Nb short-range clustering(SRC),whereas in TiZrV,Zr-V SRO occurs in addition to Ti-Zr SRO.SRO largely increases the modulus and the unstable stacking fault energy(USFE).At the electronic scale,SRO is found accompanied with a deeper pseudo-energy gap at Fermi level,and with a covalent bonding character between the metallic atoms.Due to the SRO-oxygen attraction,oxygen centered and Ti/Zr enriched octahedron coined as(O,2Ti,4Zr)-octahedron populates in TiZrNb-O and TiZrV-O.In TiZrVNb-O,there mainly exist two types of octahedral:(O,2Ti,4Zr)and(O,3Ti,3Zr).Quantitatively,forming these(O,Ti,Zr)-octahedra,the modulus and USFE of MPEAs are further increased compared to the individual contribution from SRO or oxygen,but the improvement does not surpass the sum of the increments induced by the two individuals.The present findings deepen the understanding of SROs and their interactions with surrounding environments,pushing forward the effective utilization of SRO in materials design.展开更多
The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs...The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs still needs to be further revealed.Here,the effect of element distribution,Al content,crack orientation,temperature,and strain rate on the crack propagation behavior of the AlxFeCoCrNi HEAs are investigated using Monte Carlo(MC)/molecular dynamics(MD)simulation methods.Two HEA models are considered,one with five elements randomly distributed in the alloys,i.e.RSS_HEAs,and the other presenting SRO structure in the alloys,namely SRO_HEAs.The results show that Al atoms play a decisive role in the SRO degree of the HEA.The higher the Al content,the greater the SRO degree of the HEA,and the stronger the resistance of the SRO structure to crack propagation in the alloys.The results indicate that the reinforcement effect of the SRO structure in the model with the(111)[110]crack is more significant than that with the(111)[110]crack.The results show that the crack length of the alloys at maximum strain does not monotonically increase with temperature,but rather exhibits a turning point at the temperature of 400 K.When the temperature is below 400 K,the crack length of the alloys increases with the increase of temperature,while above 400 K,the opposite trend appears.In addition,the results indicate that the crack length of the alloys decreases with increasing strain rate under the same strain.展开更多
Recursively embedded atom neural network(REANN)is a general-purpose atomistic machine learning software package for representing potential energy and other physical properties.The original REANN 1.0 architecture is a ...Recursively embedded atom neural network(REANN)is a general-purpose atomistic machine learning software package for representing potential energy and other physical properties.The original REANN 1.0 architecture is a physically inspired invariant message passing neural network,which was designed for systems with a limited number of elements.It is efficient but hardly transferable to more complex multi-element systems.In this work,we release REANN 2.0 aimed at multi-element systems and universal potentials,which integrates element embedding and equivariant representation.Compared to the first version,REANN 2.0 demonstrates enhanced ele-ment transferability and higher accuracy across various periodic systems with higher efficiency.Built upon this framework,a pre-trained REANN-MPtrj model without fine-tuning accurately predicts the lithium-ion diffusion dynamics in a benchmark solid-state electrolyte Li_(3)YCl_(6).We hope this open-source software package will facilitate the development of computationally efficient universal potentials in the future.展开更多
We present a calculation by including the relativistic and off-shell contributions to the interaction potentials between two spin-1/2 fermions mediated by the exchange of light spin-0 particles,in both momentum and co...We present a calculation by including the relativistic and off-shell contributions to the interaction potentials between two spin-1/2 fermions mediated by the exchange of light spin-0 particles,in both momentum and coordinate spaces.Our calculation is based on the four-point Green's function rather than the scattering amplitude.Among the sixteen potential components,eight that vanish in the non-relativistic limit are shown to acquire nonzero relativistic and off-shell corrections.In addition to providing relativistic and off-shell corrections to the operator basis commonly used in the literature,we introduce an alternative operator basis that facilitates the derivation of interaction potentials in the coordinate space.Furthermore,we calculate both the long-range and short-range components of the potentials,which can be useful for future experimental analyses at both macroscopic and atomic scales.展开更多
Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atom...Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range （Coulomb-like） and short-range （with no excited bound states） potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.展开更多
Medium-entropy alloys(MEAs)have garnered significant interest due to their unique mechanical prop-erties,but phase instabilities such as the formation of brittle sigma(σ)phase during annealing pose challenges to thei...Medium-entropy alloys(MEAs)have garnered significant interest due to their unique mechanical prop-erties,but phase instabilities such as the formation of brittle sigma(σ)phase during annealing pose challenges to their practical application.This study investigates the microstructural evolution and me-chanical behavior of an 80%cold-rolled Fe_(45)Co_(35)Cr_(10)V_(10)MEA that was isochronally annealed between 100℃ and 900℃ for 300 s and characterized using hardness indentations,in-situ X-ray diffraction,and thermodynamic calculations,with high-resolution electron microscopy detailing microstructural evo-lution at 625℃,675℃,and 725℃.The results show increases in Vickers hardness between 500℃ and 625℃,attributed to the nucleation of a Cr-and V-rich sigma(σ)phase,primarily at the bcc grain boundaries.Beyond 625℃,the hardness decreased due toσ-phase dissolution,recovery of bcc and fcc phases,bcc→fcc phase reversion,and recrystallization of the reverted fcc phase.Scanning-transmission electron microscopy and transmission Kikuchi diffraction revealed a Kurdjumov-Sachs orientation rela-tionship(OR)at 675℃ and a near Nishiyama-Wassermann OR at 725℃ for bcc-fcc interfaces,whereas bcc-σand fcc-σinterfaces showed no dominant OR.In addition toσphase,two types of bcc phase were identified at 625℃.Type 1 bcc initially retained a near-nominal composition and a disordered crystal structure from deformation-induced bcc martensite but gradually became Fe-enriched and Cr-and V-depleted up to 725℃.In contrast,Type 2 bcc phase was Fe-depleted and Co-enriched at 625℃ but dis-appeared at 675℃,coinciding with the onset of bcc→fcc phase reversion.This phase also exhibited B2-like chemical short-range ordering,with alternating FeCo-rich and CrV-rich domains.This study provides insights into the complex phase transformation occurring between 500℃ and 725℃ in a Fe_(45)Co_(35)Cr_(10)V_(10)MEA,which can be leveraged to design alloys with optimized mechanical properties for practical appli-cations.展开更多
The emergence of meal replacement(MR)originates from physical exercise or fitness as a substitute for one or all meals and later expands to the field of weight loss.Indeed,the main application of current meal replacem...The emergence of meal replacement(MR)originates from physical exercise or fitness as a substitute for one or all meals and later expands to the field of weight loss.Indeed,the main application of current meal replacement is to lose body weight,whether patients with obesity,diabetes,fatty liver,infertile or pregnant women can benefit from weight loss.In addition,MRs still exhibit more biomedical potential in preventing and treating diseases,like anti-diabetes,improving fatty liver and kidney disease,preventing cancer,conceiving and reducing pregnancy complications,and improving life quality.Indeed,there are also disadvantages to meal replacement,including causing adverse effects,although most are acceptable and tolerated.To date,various commercially-developed MRs are walking from dining table to sickbed.Therefore,a scientific understanding of the advantages and disadvantages of meal replacements is crucial for their extensive application beyond biomedical potentials.展开更多
Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier...Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.展开更多
BACKGROUND Exploring hypnotherapy's potential to modulate attention bias offers promising avenues for treating social anxiety disorder(SAD).AIM To determine if hypnotherapy can alleviate social anxiety by influenc...BACKGROUND Exploring hypnotherapy's potential to modulate attention bias offers promising avenues for treating social anxiety disorder(SAD).AIM To determine if hypnotherapy can alleviate social anxiety by influencing attention bias,specifically identifying the aspects of attention processes affected by hypnosis.METHODS In this study,69 SAD participants were divided into three groups based on their Liebowitz Social Anxiety Scale scores:Experimental group,control group,and baseline group.The experimental group(n=23)underwent six weekly hypnosis sessions,while the control(n=23)and baseline groups(n=23)received no treatment.To evaluate alterations in SAD severity and attention bias towards threatening stimuli following hypnotherapy,we employed a combination of self-report questionnaires,an odd-one-out task,and electroencephalography recordings.RESULTS The experimental group showed significant reductions in P1,N170,N2pc,and late positive potential(LPP)brain wave activities during attention sensitivity and disengagement conditions.This indicates that hypnotherapy modulates early-stage face processing and later-stage emotional evaluation of threat-related stimuli in SAD patients.CONCLUSION Our findings highlight P1,N170,N2pc,and LPP as key neural markers in SAD treatment.By identifying these neural markers influenced by hypnotherapy,we offer insight into the mechanisms by which this treatment modality impacts attentional processes,potentially easing SAD symptoms.展开更多
The exertion of a long-period potential on two-dimensional(2D)systems leads to band-structure downfolding and the formation of mini flat bands,thereby providing a route for band engineering and enabling the realizatio...The exertion of a long-period potential on two-dimensional(2D)systems leads to band-structure downfolding and the formation of mini flat bands,thereby providing a route for band engineering and enabling the realization of new physical phenomena through the tuning of electron–electron interactions.In this work,the effect of the moiré superlattice formed between the substrate and the bottom quintuple layer(QL)of 3-and 4-QL three-dimensional(3D)topological insulator Sb_(2)Te_(3) thin films on the top surface states is investigated.The scanning tunneling spectra reveal that the bulk-like bands exhibit potential variations consistent with the moirépattern.In contrast,the surface states display only minimal potential variations,resulting in the absence of mini-band formation in the top surface states.These surface states remain nearly unaffected,as confirmed by Landau-level spectroscopy and simulations.The results suggest distinct roles of the bottom-surface moirépotential on the bulk states and the top surface states in the weak coupling regime between the two surfaces.展开更多
文摘We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write conflicts caused by using Newton’s third law.Our method eliminates serialization bottle-neck without extra memory.We implement our PTS method using OpenMP.Afterwards,we discuss the influence of the cutoff if statement on the performance of vectorization in MD simulations.We propose a pre-searching neighbors method,which makes about 70%atoms meet the cutoff check,reducing a large amount of redundant calculation.The experiment results prove our PTS method is scalable and efficient.In double precision,our 256-bit SIMD implementation is about 3×faster than the scalar version.
基金Project supported by the Youth Program of the National Natural Science Foundation of China(Grant No.12405324)the CNNC Science Fund for Talented Young Scholars(Grant No.24940)the CNNC Basic Science Fund(Grant No.24851)。
文摘Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simulations to explore the CSRO effect on the generation and evolution behaviors of irradiation defects.The results demonstrate that CSRO can suppress the formation of Frenkel pairs in TiVTaNb HEAs,with the suppression effect becoming more pronounced as the degree of CSRO increases.CSRO can change the types of interstitial defects generated during cascade collisions.Specifically,as the degree of CSRO increases,the proportion of Ti-related interstitials shows a marked enhancement,primarily evidenced by a significant rise in Ti–Ti dumbbells accompanied by a corresponding decrease in Ti–V dumbbells.CSRO exhibits negligible influence on defect clustering and the nucleation and evolution of dislocation loops.Regardless of CSRO conditions,TiVTaNb HEAs preserve exceptional radiation tolerance throughout the cascade damage process,suggesting that the intrinsic properties of this multi-principal element system dominate its radiation response.These findings provide fundamental insights into the CSRO effect on defect formation and evolution behaviors in HEAs,which may provide new design strategies for high-entropy alloys.
文摘All-solid-state batteries(ASSBs)represent a next-generation energy storage technology,offering enhanced safety,higher energy density,and improved cycling stability compared to conventional liquid-electrolyte-based lithium-ion batteries.Understanding and optimizing the complex chemistries and interfaces that underpin ASSB performance present significant challenges from both experimental and modeling perspectives.In particular,atomistic simulations face difficulties in capturing the complex structure,disorder,and dynamic evolution of materials and interfaces under practically relevant conditions.While established methods such as density functional theory and classical force fields have provided valuable insights,some questions remain difficult to address,particularly those involving large system sizes or long timescales.Recently,machine learning interatomic potentials(MLIPs)have emerged as a transformative tool,enabling atomistic simulations at length and time scales that were previously challenging to access with conventional approaches.By delivering near first-principles accuracy with much greater efficiency,MLIPs open new avenues for large-scale,long-timescale,and high-throughput simulations of solid-state battery materials.In this review,we present a comparative overview of density functional theory,classical force fields,and MLIPs,highlighting their respective strengths and limitations in ASSB research.We then discuss how MLIPs enable simulations that reach longer timescales,larger system sizes,and support high-throughput calculations,providing unique insights into ion transport and interfacial evolution in ASSBs.Finally,we conclude with a summary and outlook on current challenges and future opportunities for expanding MLIP capabilities and accelerating their impact in solid-state battery research.
基金Project supported by the Hunan Provincial Natural Science Foundation(Grant Nos.2024JJ6190 and 2024JK2007-1)。
文摘Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulations due to the limitations of experimental methods.To promote the reliable application of machine potentials in high-entropy alloy simulations,first,this work uses NEP models trained on two different datasets to predict the SRO coefficients of NbMoTaW.The results show that within the same machine learning framework,there are significant differences in the prediction of SRO coefficients for the Nb-Nb atomic pair.Subsequently,this work predicts the SRO coefficients of NbMoTaW using the NEP model and the SNAP model,both of which are trained on the same dataset.The results reveal significant discrepancies in SRO predictions for like-element pairs(e.g.,Nb-Nb and W-W)between the two potentials,despite the identical training data.The findings of this study indicate that discrepancies in the prediction results of SRO coefficients can arise from either the same machine learning framework trained on different datasets or different learning frameworks trained on the same dataset.This reflects possible incompleteness in the current training set's coverage of local chemical environments at the atomic scale.Future research should establish unified evaluation standards to assess the capability of training sets to accurately describe complex atomic-scale behaviors such as SRO.
基金supported by the Chinese Academy of Science(CAS)Key Technology Talent Program(No.2021000022)。
文摘The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments and accommodates techniques including single-crystal diffraction,powder diffraction,and grazing-incidence wide-angle X-ray scattering(GIWAXS)to enable the characterization of long-range ordered atomic structures.The academic community associated with BL17B engages in research domains encompassing biology,environment,energy,and materials,and a pronounced demand for characterizing short-range ordered structures exists.To address these requirements,BL17B established an advanced X-ray absorption fine structure(XAFS)experimental platform that enabled it to address a wide range of systems,from crystalline to amorphous and from long-range order to short-range order.The XAFS platform allows simultaneous XAFS data acquisition for both the transmission and fluorescence modes within an energy range of 5-23 keV,encompassing the K-edges of titanium to ruthenium and the L3-edges of cesium to bismuth.The platform exemplifies high levels of automation achieved through automated sample assessment and data collection based on large-capacity sample wheels that facilitate remote sample loading.When integrated with a highly integrated control system that simplifies experimental preparation and data collection,the XAFS platform significantly bolsters experimental efficiency and enhances user experience.Notably,the platform boasts an impressively low extended X-ray absorption fine structure(EXAFS)detection limit of 0.04 wt%for dilute copper phthalocyanine(CuPc)samples and an even more remarkable X-ray absorption near edge structure(XANES)detection threshold of 0.01 wt%.These results demonstrate the methodology?s reliability in low-concentration sample analysis,confirming its capability to generate high-quality XAFS data.
文摘Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the first attempt at calculating the energy spectrum for this potential, which was introduced by H. Bahlouli and A. D. Alhaidari and for which they obtained the “potential parameter spectrum”. Our results are also independently verified using a direct method of diagonalizing the Hamiltonian matrix in the J-matrix basis.
基金Project supported by the National Natural Science Foundation of China(Grant Nos10774093 and 10374061)
文摘This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potential and centrifugal barrier are taken into account. Their effects on the states and photo-absorption spectrum are analysed in detail. This demonstrates that the geometric features of classical orbits are of special importance for modulations of the spectral pattern. Thus the weak polarization as well as the reduction of correlation of electrons induced by short-ranged potentials give rise to the recurrence spectra of lithium M = 1 atoms more compact than that of the M = 0 one, which is in good agreement with the experimental prediction.
基金supported by the National Natural Science Foundation of China(No.21803053)the Natural Science Foundation of Zhejiang Province,China(No.LY20B030005)the Open Project Fund of Key Laboratory of Excited-State Materials of Zhejiang Province。
文摘Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the potential rangeρ=14 and the number of atoms N up to 400.All the putative global minima reported in the literature have been successfully reproduced with relatively high success ratios.Compared to the available results for N≤240 and several larger Morse clusters,new global minima(and local minima)with lower energies have been found out for N=164,175,188,193,194,197,239,246,260,318,and 389.Clusters with magic numbers are figured out through fitting the size-dependent global minimum energies.The cluster structures tend to be close-packed for short-range potential with large N.
基金supported by the National Natural Science Foundation of China(Grant No.12405324)the CNNC Science Fund for Talented Young Scholars,the Dean’s Fund of China Institute of Atomic Energy(Grant No.219256)the Director’s Fund of China Institute of Atomic Energy(Grant No.218296).
文摘Creep is an important mechanical property of refractory high-entropy alloys(RHEAs)at high temperatures.The existence of short-range order(SRO)and its ability to improve the strength or plasticity of high-entropy alloys(HEAs)have been experimentally proven.However,there is still little research on the correlation between SRO and creep behavior.The mechanism of SRO influencing creep behavior is not yet clear.In this work,the creep behaviors of TiVTaNb RHEA with and without SRO were simulated at various temperatures and stresses using molecular dynamics methods,and the effects of SRO on creep behavior were analyzed.The results show that the SRO is energetically favorable for occurrence in this RHEA.For polycrystalline RHEAs,grain boundary energy is an important driving force for the formation of SRO.Significantly,under the same conditions,the SRO can reduce the steady-state creep rate and change the creep mechanism of the RHEA.Specifically,the models with SRO will exhibit lower stress exponent and grain-size exponent.A mechanism by which SRO reduces the effects of grain boundaries on creep has been discovered.These phenomena can be well explained by the effects of SRO on atomic diffusion.In addition,by analyzing the diffusion ability of different elements,SRO can induce localization of atomic diffusion,resulting in strain localization under high stresses.This work highlights the importance of SRO on the creep of RHEAs and provides a reference for establishing a reasonable creep model of RHEAs.
基金supported by the Foundation of Equipment Preresearch Area(Grant No.80919010303).
文摘Missile-borne short-range infrared detection(SIRD)technology is commonly used in military ground target detection.In complex battlefield environments,achieving precise strike on ground target is a challenging task.However,real battlefield data is limited,and equivalent experiments are costly.Currently,there is a lack of comprehensive physical modeling and numerical simulation methods for SIRD.To this end,this study proposes a SIRD simulation framework incorporating full-link physical response,which is integrated through the radiative transfer layer,the sensor response layer,and the model-driven layer.In the radiative transfer layer,a coupled dynamic detection model is established to describe the external optical channel response of the SIRD system by combining the infrared radiation model and the geometric measurement model.In the sensor response layer,considering photoelectric conversion and signal processing,the internal signal response model of the SIRD system is established by a hybrid mode of parametric modeling and analog circuit analysis.In the model-driven layer,a cosimulation application based on a three-dimensional virtual environment is proposed to drive the full-link physical model,and a parallel ray tracing method is employed for real-time synchronous simulation.The proposed simulation framework can provide pixel-level signal output and is verified by the measured data.The evaluation results of the root mean square error(RMSE)and the Pearson correlation coefficient(PCC)show that the simulated data and the measured data achieve good consistency,and the evaluation results of the waveform eigenvalues indicate that the simulated signals exhibit low errors compared to the measured signals.The proposed simulation framework has the potential to acquire large sample datasets of SIRD under various complex battlefield environments and can provide an effective data source for SIRD application research.
基金financially supported by the National Natural Science Foundation of China(No.52173216)CNPC Science and Technology Project"Research and Development of Corrosion Resistant Materials for Extreme Environments"(No.2023ZZ11-02).
文摘Chemical short-range order(SRO)in multi-principal element alloys(MPEAs)and its unprecedented benefits on materials performance have been elucidated in recent experimental observations.Hence,manipulating the fine structure of SRO and its interaction with other coexisting SROs or defects becomes increasingly crucial for MPEAs design.Here,using TiZrNb,TiZrVNb,and TiZrV as the model systems,SRO and its interaction with surrounding environment,as well as its effects on mechanical properties are comprehensively explored through density functional theory-based Monte Carlo simulations.We find that both TiZrNb and TiZrVNb exhibit Ti-Zr SRO and Nb-Nb short-range clustering(SRC),whereas in TiZrV,Zr-V SRO occurs in addition to Ti-Zr SRO.SRO largely increases the modulus and the unstable stacking fault energy(USFE).At the electronic scale,SRO is found accompanied with a deeper pseudo-energy gap at Fermi level,and with a covalent bonding character between the metallic atoms.Due to the SRO-oxygen attraction,oxygen centered and Ti/Zr enriched octahedron coined as(O,2Ti,4Zr)-octahedron populates in TiZrNb-O and TiZrV-O.In TiZrVNb-O,there mainly exist two types of octahedral:(O,2Ti,4Zr)and(O,3Ti,3Zr).Quantitatively,forming these(O,Ti,Zr)-octahedra,the modulus and USFE of MPEAs are further increased compared to the individual contribution from SRO or oxygen,but the improvement does not surpass the sum of the increments induced by the two individuals.The present findings deepen the understanding of SROs and their interactions with surrounding environments,pushing forward the effective utilization of SRO in materials design.
基金financially supported by the Natural Science Foundation of Shaanxi Province(No.2021JZ-53)the Program for Graduate Innovation Fund of Xi'an Shiyou University(No.YCS22213146).
文摘The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs still needs to be further revealed.Here,the effect of element distribution,Al content,crack orientation,temperature,and strain rate on the crack propagation behavior of the AlxFeCoCrNi HEAs are investigated using Monte Carlo(MC)/molecular dynamics(MD)simulation methods.Two HEA models are considered,one with five elements randomly distributed in the alloys,i.e.RSS_HEAs,and the other presenting SRO structure in the alloys,namely SRO_HEAs.The results show that Al atoms play a decisive role in the SRO degree of the HEA.The higher the Al content,the greater the SRO degree of the HEA,and the stronger the resistance of the SRO structure to crack propagation in the alloys.The results indicate that the reinforcement effect of the SRO structure in the model with the(111)[110]crack is more significant than that with the(111)[110]crack.The results show that the crack length of the alloys at maximum strain does not monotonically increase with temperature,but rather exhibits a turning point at the temperature of 400 K.When the temperature is below 400 K,the crack length of the alloys increases with the increase of temperature,while above 400 K,the opposite trend appears.In addition,the results indicate that the crack length of the alloys decreases with increasing strain rate under the same strain.
基金the support by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB0450101)the National Natural Science Foundation of China(Nos.22325304,22221003 and 22033007)。
文摘Recursively embedded atom neural network(REANN)is a general-purpose atomistic machine learning software package for representing potential energy and other physical properties.The original REANN 1.0 architecture is a physically inspired invariant message passing neural network,which was designed for systems with a limited number of elements.It is efficient but hardly transferable to more complex multi-element systems.In this work,we release REANN 2.0 aimed at multi-element systems and universal potentials,which integrates element embedding and equivariant representation.Compared to the first version,REANN 2.0 demonstrates enhanced ele-ment transferability and higher accuracy across various periodic systems with higher efficiency.Built upon this framework,a pre-trained REANN-MPtrj model without fine-tuning accurately predicts the lithium-ion diffusion dynamics in a benchmark solid-state electrolyte Li_(3)YCl_(6).We hope this open-source software package will facilitate the development of computationally efficient universal potentials in the future.
基金funded in part by the National Natural Science Foundations of China under Grants Nos.12150013,12075058 and 11975090the Science Foundation of Hebei Normal University with Grant No.L2023B09。
文摘We present a calculation by including the relativistic and off-shell contributions to the interaction potentials between two spin-1/2 fermions mediated by the exchange of light spin-0 particles,in both momentum and coordinate spaces.Our calculation is based on the four-point Green's function rather than the scattering amplitude.Among the sixteen potential components,eight that vanish in the non-relativistic limit are shown to acquire nonzero relativistic and off-shell corrections.In addition to providing relativistic and off-shell corrections to the operator basis commonly used in the literature,we introduce an alternative operator basis that facilitates the derivation of interaction potentials in the coordinate space.Furthermore,we calculate both the long-range and short-range components of the potentials,which can be useful for future experimental analyses at both macroscopic and atomic scales.
基金Project supported by the National Natural Science Foundation of China （Grant No 10674112） and the Young Teachers Foundation of Northwest Normal University （Grant No NWNU-QN-04-25）.
文摘Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range （Coulomb-like） and short-range （with no excited bound states） potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.
基金provided by the Nano and Material Technology Development Program(RS-2023-00281246)via the National Research Foundation of Korea,Ministry of Science and ICT,KoreaThe JEOL JSM-7001F,JEOL ARM 200F,and FEI Helios G3 CX FIB-SEM were funded by the Australian Research Council-Linkage,Infrastructure,Equipment and Facilities GrantsNos.LE0882613,LE120100104 andLE160100063,respectivelyThe Oxford Instruments 80 mm2 X-Max EDS detector and the JEOL JEM F200 were funded via the 2012 UOW Major Equipment Grant and 2019 UOW Equipment Replacement Grant schemes,respectively.
文摘Medium-entropy alloys(MEAs)have garnered significant interest due to their unique mechanical prop-erties,but phase instabilities such as the formation of brittle sigma(σ)phase during annealing pose challenges to their practical application.This study investigates the microstructural evolution and me-chanical behavior of an 80%cold-rolled Fe_(45)Co_(35)Cr_(10)V_(10)MEA that was isochronally annealed between 100℃ and 900℃ for 300 s and characterized using hardness indentations,in-situ X-ray diffraction,and thermodynamic calculations,with high-resolution electron microscopy detailing microstructural evo-lution at 625℃,675℃,and 725℃.The results show increases in Vickers hardness between 500℃ and 625℃,attributed to the nucleation of a Cr-and V-rich sigma(σ)phase,primarily at the bcc grain boundaries.Beyond 625℃,the hardness decreased due toσ-phase dissolution,recovery of bcc and fcc phases,bcc→fcc phase reversion,and recrystallization of the reverted fcc phase.Scanning-transmission electron microscopy and transmission Kikuchi diffraction revealed a Kurdjumov-Sachs orientation rela-tionship(OR)at 675℃ and a near Nishiyama-Wassermann OR at 725℃ for bcc-fcc interfaces,whereas bcc-σand fcc-σinterfaces showed no dominant OR.In addition toσphase,two types of bcc phase were identified at 625℃.Type 1 bcc initially retained a near-nominal composition and a disordered crystal structure from deformation-induced bcc martensite but gradually became Fe-enriched and Cr-and V-depleted up to 725℃.In contrast,Type 2 bcc phase was Fe-depleted and Co-enriched at 625℃ but dis-appeared at 675℃,coinciding with the onset of bcc→fcc phase reversion.This phase also exhibited B2-like chemical short-range ordering,with alternating FeCo-rich and CrV-rich domains.This study provides insights into the complex phase transformation occurring between 500℃ and 725℃ in a Fe_(45)Co_(35)Cr_(10)V_(10)MEA,which can be leveraged to design alloys with optimized mechanical properties for practical appli-cations.
基金funded by the National Natural Science Foundation of China(82070877)the CAMS Innovation Fund for Medical Sciences(CIFMS)(2021-I2M-1-028,2021-I2M-1-005)the International Cooperation Project of Qinghai Province(2020-HZ-803)。
文摘The emergence of meal replacement(MR)originates from physical exercise or fitness as a substitute for one or all meals and later expands to the field of weight loss.Indeed,the main application of current meal replacement is to lose body weight,whether patients with obesity,diabetes,fatty liver,infertile or pregnant women can benefit from weight loss.In addition,MRs still exhibit more biomedical potential in preventing and treating diseases,like anti-diabetes,improving fatty liver and kidney disease,preventing cancer,conceiving and reducing pregnancy complications,and improving life quality.Indeed,there are also disadvantages to meal replacement,including causing adverse effects,although most are acceptable and tolerated.To date,various commercially-developed MRs are walking from dining table to sickbed.Therefore,a scientific understanding of the advantages and disadvantages of meal replacements is crucial for their extensive application beyond biomedical potentials.
基金supported by the National Natural Science Foundation of China(Nos.12265006,12375129,U1867212)the Innovation Project of Guangxi Graduate Education(No.YCSWYCSW2022176)the Guangxi Natural Science Foundation(2017GXNSFGA198001).
文摘Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.
基金Supported by National Natural Science Foundation of China,No.82090034the Key Laboratory of Philosophy and Social Science of Anhui Province on Adolescent Mental Health and Crisis Intelligence Intervention,No.SYS2023B08the Anhui Natural Science Foundation,No.2023AH040086.
文摘BACKGROUND Exploring hypnotherapy's potential to modulate attention bias offers promising avenues for treating social anxiety disorder(SAD).AIM To determine if hypnotherapy can alleviate social anxiety by influencing attention bias,specifically identifying the aspects of attention processes affected by hypnosis.METHODS In this study,69 SAD participants were divided into three groups based on their Liebowitz Social Anxiety Scale scores:Experimental group,control group,and baseline group.The experimental group(n=23)underwent six weekly hypnosis sessions,while the control(n=23)and baseline groups(n=23)received no treatment.To evaluate alterations in SAD severity and attention bias towards threatening stimuli following hypnotherapy,we employed a combination of self-report questionnaires,an odd-one-out task,and electroencephalography recordings.RESULTS The experimental group showed significant reductions in P1,N170,N2pc,and late positive potential(LPP)brain wave activities during attention sensitivity and disengagement conditions.This indicates that hypnotherapy modulates early-stage face processing and later-stage emotional evaluation of threat-related stimuli in SAD patients.CONCLUSION Our findings highlight P1,N170,N2pc,and LPP as key neural markers in SAD treatment.By identifying these neural markers influenced by hypnotherapy,we offer insight into the mechanisms by which this treatment modality impacts attentional processes,potentially easing SAD symptoms.
基金the supporting from the National Key R&D Program of China(Grant No.2022YFA1403102)the National Natural Science Foundation of China(Grant Nos.12474478,92065102,and 12574094)。
文摘The exertion of a long-period potential on two-dimensional(2D)systems leads to band-structure downfolding and the formation of mini flat bands,thereby providing a route for band engineering and enabling the realization of new physical phenomena through the tuning of electron–electron interactions.In this work,the effect of the moiré superlattice formed between the substrate and the bottom quintuple layer(QL)of 3-and 4-QL three-dimensional(3D)topological insulator Sb_(2)Te_(3) thin films on the top surface states is investigated.The scanning tunneling spectra reveal that the bulk-like bands exhibit potential variations consistent with the moirépattern.In contrast,the surface states display only minimal potential variations,resulting in the absence of mini-band formation in the top surface states.These surface states remain nearly unaffected,as confirmed by Landau-level spectroscopy and simulations.The results suggest distinct roles of the bottom-surface moirépotential on the bulk states and the top surface states in the weak coupling regime between the two surfaces.
