Magnetics,ferroelectrics,and multiferroics have attracted great attentions because they are not only extremely im-portant for investigating fundamental physics,but also have important applications in information techn...Magnetics,ferroelectrics,and multiferroics have attracted great attentions because they are not only extremely im-portant for investigating fundamental physics,but also have important applications in information technology.Here,recent computational studies on magnetism and ferroelectricity are reviewed.We first give a brief introduction to magnets,fer-roelectrics,and multiferroics.Then,theoretical models and corresponding computational methods for investigating these materials are presented.In particular,a new method for computing the linear magnetoelectric coupling tensor without applying an external field in the first principle calculations is proposed for the first time.The functionalities of our home-made Property Analysis and Simulation Package for materials(PASP)and its applications in the field of magnetism and ferroelectricity are discussed.Finally,we summarize this review and give a perspective on possible directions of future computational studies on magnetism and ferroelectricity.展开更多
Computational tools on top of first principle calculations have played an indispensable role in revealing the molecular details,thermodynamics,and kinetics in catalytic reactions.Here we proposed a highly efficient dy...Computational tools on top of first principle calculations have played an indispensable role in revealing the molecular details,thermodynamics,and kinetics in catalytic reactions.Here we proposed a highly efficient dynamic strategy for the calculation of thermodynamic and kinetic properties in heterogeneous catalysis on the basis of efficient potential energy surface(PES)and MD simulations.Taking CO adsorbate on Ru(0001)surface as the illustrative model system,we demonstrated the PES-based MD can efficiently generate reliable two-dimensional potential-of-mean-force(PMF)surfaces in a wide range of temperatures,and thus temperature-dependent thermodynamic properties can be obtained in a comprehensive investigation on the whole PMF surface.Moreover,MD offers an effective way to describe the surface kinetics such as adsorbate on-surface movement,which goes beyond the most popular static approach based on free energy barrier and transition state theory(TST).We further revealed that the dynamic strategy significantly improves the predictions of both thermodynamic and kinetic properties as compared to the popular ideal statistic mechanics approaches such as harmonic analysis and TST.It is expected that this accurate yet efficient dynamic strategy can be powerful in understanding mechanisms and reactivity of a catalytic surface system,and further guides the rational design of heterogeneous catalysts.展开更多
We are intrigued by the issues of shock instability,with a particular emphasis on numerical schemes that address the carbuncle phenomenon by reducing dissipation rather than increasing it.For a specific class of plana...We are intrigued by the issues of shock instability,with a particular emphasis on numerical schemes that address the carbuncle phenomenon by reducing dissipation rather than increasing it.For a specific class of planar flow fields where the transverse direction exhibits vanishing but non-zero velocity components,such as a disturbed onedimensional(1D)steady shock wave,we conduct a formal asymptotic analysis for the Euler system and associated numerical methods.This analysis aims to illustrate the discrepancies among various low-dissipative numerical algorithms.Furthermore,a numerical stability analysis of steady shock is undertaken to identify the key factors underlying shock-stable algorithms.To verify the stability mechanism,a consistent,low-dissipation,and shock-stable HLLC-type Riemann solver is presented.展开更多
By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. ...By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. MSED can provide a clear description of the “energy relaxation” process on a PEL. Through MSED analysis, we have obtained a characteristic time similar to that derived from structure analysis, namely τ_(α)^(*).Further, we establish a connection between MSED and the feature of PELs, providing a concise and quantitative description of PELs. The relaxation behavior of energy has been found to follow a stretched exponential form.As the temperature decreases, the roughness of the accessible PEL changes significantly around a characteristic temperature T_(x), which is 20% higher than the glass transition temperature T_(g) and is comparable to the critical temperature of the mode-coupling theory. More importantly, one of the PEL parameters is closely related to the Adam–Gibbs configurational entropy. The present research, which directly links the PEL to the relaxation process, provides avenues for further research of glasses.展开更多
We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields.This approach enables the simultaneous treatment of interactions among multiple elect...We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields.This approach enables the simultaneous treatment of interactions among multiple electronic states while simultaneously tracking their time-dependent electronic,vibrational,and rotational dynamics.As an illustrative example,we consider neutral H_(2)molecules and simulate the laser-induced excitation dynamics of electronic and rotational states in strong laser fields,quantitatively distinguishing the respective contributions of electronic dipole transitions(within the classical-field approximation)and non-resonant Raman processes to the overall molecular dynamics.Furthermore,we precisely evaluate the relative contributions of direct tunneling ionization from the ground state and ionization following electronic excitation in the strong-field ionization of H_(2).The developed methodology shows strong potential for performing high-precision theoretical simulations of electronic-vibrational-rotational state excitations,ionization,and dissociation dynamics in molecules and their ions under intense laser fields.展开更多
The self-assembly of block copolymers serves as an effective approach for fabricating various periodic ordered nanostructures. By employing self-consistent field theory (SCFT) to calculate the phase diagrams of block ...The self-assembly of block copolymers serves as an effective approach for fabricating various periodic ordered nanostructures. By employing self-consistent field theory (SCFT) to calculate the phase diagrams of block copolymers, one can accurately predict their self-assembly behaviors, thus providing guidance for the fabrication of various novel structures. However, SCFT is highly sensitive to initial conditions because it finds the free energy minima through an iterative process. Consequently, constructing phase diagrams using SCFT typically requires predefined candidate structures based on the experience of researchers. Such experience-dependent strategies often miss some structures and thus result in inaccurate phase diagrams. Recently, artificial intelligence (AI) techniques have demonstrated significant potential across diverse fields of science and technology. By leveraging AI methods, it is possible to reduce reliance on human experience, thereby constructing more robust and reliable phase diagrams. In this work, we demonstrate how to combine AI with SCFT to automatically search for self-assembled structures of block copolymers and construct phase diagrams. Our aim is to realize automatic construction of block copolymer phase diagrams while minimizing reliance on human prior knowledge.展开更多
A thermodynamically complete multi-phase equation of state(EOS)applicable to both dense and porous metals at wide ranges of temperature and pressure is constructed.A standard three-term decomposition of the Helmholtz ...A thermodynamically complete multi-phase equation of state(EOS)applicable to both dense and porous metals at wide ranges of temperature and pressure is constructed.A standard three-term decomposition of the Helmholtz free energy as a function of specific volume and temperature is presented,where the cold component models both compression and expansion states,the thermal ion component introduces the Debye approximation and melting entropy,and the thermal electron component employs the Thomas-Fermi-Kirzhnits(TFK)model.The porosity of materials is considered by introducing the dynamic porosity coefficientαand the constitutive P-αrelation,connecting the thermodynamic properties between dense and porous systems,allowing for an accurate description of the volume decrease caused by void collapse while maintaining the quasi-static thermodynamic properties of porous systems identical to the dense ones.These models enable the EOS applicable and robust at wide ranges of temperature,pressure and porosity.A systematic evaluation of the new EOS is conducted with aluminum(Al)as an example.300 K isotherm,shock Hugoniot,as well as melting curves of both dense and porous Al are calculated,which shows great agreements with experimental data and validates the effectiveness of the models and the accuracy of parameterizations.Notably,it is for the first time Hugoniot P-σcurves up to 10~6 GPa and shock melting behaviors of porous Al are derived from analytical EOS models,which predict much lower compression limit and shock melting temperatures than those of dense Al.展开更多
Rotational dynamics simulations of neutral O_(2)molecules driven by linearly,elliptically and circularly polarized femtosecond pulsed lasers are carried out using a full quantum time-dependent wave packet evolution me...Rotational dynamics simulations of neutral O_(2)molecules driven by linearly,elliptically and circularly polarized femtosecond pulsed lasers are carried out using a full quantum time-dependent wave packet evolution method.Here,the direction of laser propagation is set along the z axis,and the polarization plane is restricted to the xy plane.The results indicate that the alignment of O_(2)molecules in the z direction is weakly affected by varying the ellipticity when the total laser intensity is held constant.For rotation within the xy plane,the linearly polarized laser significantly excites rotational motion,with the degree of excitation increasing as the ellipticity increases.In contrast,under the influence of a circularly polarized laser,the angular distribution of O_(2)molecules in the xy plane remains isotropic.Additionally,the effects of the initial rotational quantum number,the temperature of the O_(2)molecules and the nuclear spin on laser-induced alignment are discussed.展开更多
Surface energy is essential to the understanding of micro-mechanics for heterogeneous composites.To investigate the effective elasticity and fracture behaviors,we derive an effective surface energy based on Eshelby’s...Surface energy is essential to the understanding of micro-mechanics for heterogeneous composites.To investigate the effective elasticity and fracture behaviors,we derive an effective surface energy based on Eshelby’s equivalent inclusion theory.Within a unified theoretical framework,the effective surface energy predicts the fundamentals from elasticity to fracture,and reproduces classical homogenization methods and phase field models.The influences of elastic heterogeneity and size effects are analyzed in depth.Using the surface energy formulation,a computational model is developed by minimizing the deviation of effective elastic modulus from experimental observation.To validate our theoretical prediction,numerical simulations under tension and shear loadings for monodisperse and bidisperse particulate systems are performed,which agree well with experimental evidences.Local debondings nucleate and initiate at the inclusion-matrix interfaces,then develop into multiple interacting cracks and shear bands,thereby greatly promotes the process of fracture.展开更多
Equations(2)and(6)and the corresponding discussion in the paper[Chin.Phys.Lett.42,056301(2025)]have been corrected.These modiffcations do not affect the results derived in the paper.
This review comprehensively explores the theory and applications of attosecond transient absorption spectroscopy(ATAS)in studying ultrafast electronic dynamics across various systems,from atoms to solids.Driven by sig...This review comprehensively explores the theory and applications of attosecond transient absorption spectroscopy(ATAS)in studying ultrafast electronic dynamics across various systems,from atoms to solids.Driven by significant advancements in ultrafast laser technology,such as generating isolated attosecond pulses,ATAS enables detailed investigations of ultrafast electronic processes with unprecedented time resolution.The article introduces the fundamental principles and historical development of ATAS.Applications of ATAS are discussed in three main domains:in atoms,where it has been used to study build-up dynamics of Autler–Townes splitting,Fano resonance,light-induced states,etc.;in molecules,where it has revealed coherent molecular wavepacket dynamics and non-adiabatic dynamics near conical intersections;and in solids,where it has been extended to investigate ultrafast charge carrier dynamics in metals,semiconductors,and insulators.The review highlights the potential of ATAS in developing ultrafast optical switches and petahertz electronics.The ability of ATAS to probe and manipulate electronic dynamics at the attosecond timescale provides a powerful tool for exploring the fundamental limits of electronic and optical processes in materials.展开更多
This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicat...This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicated than those in the gray case.Moreover,opacity may be typically a decreasing function of the frequency variable in applications.At the same spatial location,the equations can be in the optically thick case for low frequency photons,while in the optically thin case for high frequency ones.Thus,the resulting discrete equations can significantly increase the computational cost for opacity having the multi-scale property in multiple frequency radiation.Due to the presence of the radiation-electron coupling,electronion coupling,and electron-ion diffusion terms,the model under consideration exhibits strong nonlinearity and strong coupling properties.In this paper,the multigroup method is used to discretize the frequency variable and the H_(N)^(T)method to discretize the angular variable first.Then,within the framework of a unified gas kinetic scheme(UGKS),a multigroup H_(N)^(T)-UGKS method is constructed to solve this complex model iteratively.Furthermore,it can be shown that as the Knudsen number tends to zero,with variations in the electron-ion coupling,absorption,and scattering coefficients,the multigroup H_(N)^(T)-UGKS scheme can converge to numerical schemes for the single-temperature,two-temperature,and the frequency-dependent three-temperature,two-temperature diffusion limit equations,respectively.Finally,several numerical examples are provided to validate the effectiveness and stability of the proposed scheme.展开更多
FeO_(2)is proposed to be a kind of substance in the Earth’s lower mantle in recent years.In this pa-per,the equation of state,elastic properties and sound velocities are obtained based on the first principle calcula-...FeO_(2)is proposed to be a kind of substance in the Earth’s lower mantle in recent years.In this pa-per,the equation of state,elastic properties and sound velocities are obtained based on the first principle calcula-tions.By solving the Boltzmann transport equations,we investigated the lattice thermal con-ductivity of FeO_(2)under high pressure and high temperature.The calculated compressional and shear sound velocities of FeO_(2)agree with the data of preliminary reference Earth model.The lattice thermal conductivity of FeO_(2)at core-mantleboundary(~135 GPa,~3500 K)is 1.77 W/mK,and the total thermal conductivity is 135.10 W/mK.The influence of lattice thermal conductivity can be ignored above 3000 K.展开更多
The excitonic insulator(EI)is a more than 60-year-old theoretical proposal that is still elusive.It is a purely quantum phenomenon involving the spontaneous generation of excitons in quantum mechanics and the spontane...The excitonic insulator(EI)is a more than 60-year-old theoretical proposal that is still elusive.It is a purely quantum phenomenon involving the spontaneous generation of excitons in quantum mechanics and the spontaneous condensation of excitons in quantum statistics.At this point,the excitons represent the ground state rather than the conventional excited state.Thus,the scarcity of candidate materials is a key factor contributing to the lack of recognized EI to date.In this review,we begin with the birth of EI,presenting the current state of the field and the main challenges it faces.We then focus on recent advances in the discovery and design of EIs based on the first-principles Bethe-Salpeter scheme,in particular the dark-exciton rule guided screening of materials.It not only opens up new avenues for realizing excitonic instability in direct-gap and wide-gap semiconductors,but also leads to the discovery of novel quantum states of matter such as half-EIs and spin-triplet EIs.Finally,we will look ahead to possible research pathways leading to the first recognized EI,both theoretically and computationally.展开更多
REST(Rust-based electronic structure toolkit)is a modern open-source electronic structure code entirely written in Rust,combining high performance,memory safety,and expressive concurrency.As a community-driven project...REST(Rust-based electronic structure toolkit)is a modern open-source electronic structure code entirely written in Rust,combining high performance,memory safety,and expressive concurrency.As a community-driven project,its source code is freely available at https://gitee.com/restgroup,fostering open collaboration and transparent development.It supports a wide range of density functional methods-from local density approximation(LDA),generalized gradient approximation(GGA),meta-GGA,and hybrids to doubly hybrids,as well as machine learning-augmented functionals-enabling high-accuracy simulations with low computational overhead.Its“disk-free”RI-based(RI:resolution-of-the-identity)implementation and efficient shared-memory parallelism(via Rayon)ensure rapid calculations even for challenging systems.REST also of-fers unique user support through large language model-assisted input generation and develop-erfriendly tensor libraries for rapid algorithm prototyping.展开更多
This study uses nonequilibrium molecular dynamics simulations to explore the dynamic failures and deformation mechanisms of a cylindrical shell composed of nanocrystalline nickel-titanium alloy under implosion loading...This study uses nonequilibrium molecular dynamics simulations to explore the dynamic failures and deformation mechanisms of a cylindrical shell composed of nanocrystalline nickel-titanium alloy under implosion loading.We discover that some individual spall planes are sequentially generated in the material along the propagation of a radial stress wave,indicative of the formation of multiple spallation.For larger grain sizes,void nucleation at the first spallation occurs in a coexisting intergranular/transgranular manner,whereas with decreasing grain size,voids tend to nucleate along the grain boundaries.Correspondingly,the spall strength exhibits a transition from an inverse Hall-Petch to a Hall-Petch relationship.For larger grain sizes,at the secondary spallation,localized shearing zones and grain boundaries provide potential void-nucleated sites.Importantly,the formation of shear deformation bands promotes grain refinement,contributing to a reduction in the dislocation-induced strengthening effect.Consequently,a lower spall strength is produced,in contrast to the first spallation.As the grain size becomes smaller,voids nucleate mostly along grain boundaries,and plastic deformation is dominated by dense grain boundaries.Overall,the high temperature caused by shear localization leads to material weakening,and in turn there is a significant decrease in the spall strength for the secondary spallation,compared with the first.Finally,significant penetration between two spall planes is observed for large grain size,which can be attributed to the nucleation of voids on linking grain boundaries,with temperatures exceeding the melting point of the material.展开更多
A Discrete Boltzmann Method(DBM)with a Maxwell-type boundary condition is constructed to investigate the influence of rarefaction on laminar Shock Wave/Boundary Layer Interaction(SWBLI).Due to the complexity of compre...A Discrete Boltzmann Method(DBM)with a Maxwell-type boundary condition is constructed to investigate the influence of rarefaction on laminar Shock Wave/Boundary Layer Interaction(SWBLI).Due to the complexity of compressible flow,a Knudsen number vector Kn,whose components include the local Knudsen numbers such as Kn_(ρ)and Kn_(U),is introduced to characterize the local structures,where Kn_(ρ)and Kn_(U)are Knudsen numbers defined in terms of the density and velocity interfaces,respectively.Since first focusing on the steady state of SWBLI,the DBM considers up to the second-order Kn_(ρ)(rarefaction/non-equilibrium)effects.The model is validated using Mach number 2 SWBLI and the necessity of using DBM with sufficient physical accuracy is confirmed by the shock collision problem.Key findings include the following:the leading-edge shock wave increases the local density Knudsen number Kn_(ρ)and eventually leads to the failure of linear constitutive relations in the Navier-Stokes(N-S)model and surely also in the lower-order DBM;the non-equilibrium effect differences in regions behind the leading-edge shock wave are primarily correlated with Kn_(ρ),while in the separation region are primarily correlated with Kn_(U);the non-equilibrium quantities D_(2)and D_(4,2),as well as the viscous entropy production rate S_(NOMF)can be used to identify the separation zone.The findings clarify various effects and main mechanisms in different regions associated with SWBLI,which are concealed in N-S model.展开更多
Constructing new Brönsted acid sites within zeolitic materials holds paramount importance for the advancement of solid-acid catalysis.Zeo-type germanosilicates,a class of metallosilicates with a neutral framework...Constructing new Brönsted acid sites within zeolitic materials holds paramount importance for the advancement of solid-acid catalysis.Zeo-type germanosilicates,a class of metallosilicates with a neutral framework composed of tetravalent Ge and Si oxygen tetrahedrons,are conventionally considered not to generate Brönsted acid sites.Herein,we disclose an abnormal phenomenon with Ge-rich IWW-type germanosilicate(IWW-A)as an example that Ge-enriched germanosilicates are featured by mild Brönsted acidity.Using the art-of-state density functional theory calculation,19F magic angle spinning nuclear magnetic resonance,microcalorimetric and ammonia infrared mass spectrometry-temperature-programmed desorption characterizations,the nature of germanosilicate's Brönsted acidity has been demonstrated to be closely related to the neighboring framework Ge-hydroxyl pairs.Besides,the contribution of Ge-OH groups to Brönsted acidity and the role of Ge-pair structure for maintaining mild acid strength have been elucidated.In catalytic cracking of n-hexane and methanol-to-olefins reaction,the IWW-A germanosilicate exhibit high light olefins selectivity,good recyclability and low carbon deposition,outperforming the benchmark zeolite catalyst,ZSM-5 aluminosilicate.展开更多
In this paper we introduce the wide regime equation of state(WEOS)developed in Institute of Applied Physics and Computational Mathematics(IAPCM).A semi-empirical model of the WEOS is given by a thermodynamically compl...In this paper we introduce the wide regime equation of state(WEOS)developed in Institute of Applied Physics and Computational Mathematics(IAPCM).A semi-empirical model of the WEOS is given by a thermodynamically complete potential of the Helmholtz free energy which combines several theoretical models and has some adjustable parameters calibrated via some experimental and theoretical data.The validation methods of the equation of state in wide regime are presented using copper as a prototype.The results of the WEOS are well consistent with the available theoretical and experimental data,including ab initio cold curve under compression,isotherm,Hugoniot,off-Hugoniot and sound velocity data.It enhances our confidence in the accuracy of the WEOS,which is very important for the validation and verification of equation of state in high temperature and pressure technology.展开更多
A new multi-mesh contact algorithm for three-dimensional material point method is presented. The contact algorithm faithfully recovers the opposite acting forces between colliding bodies. Collision procedures between ...A new multi-mesh contact algorithm for three-dimensional material point method is presented. The contact algorithm faithfully recovers the opposite acting forces between colliding bodies. Collision procedures between regular bodies and/or rigid bodies are treated within the same framework. Multi-value of momentum and mass are defined on every node to describe the contact/sliding/separation procedure. Both normal and tangential velocities of each particle at the contact surface are calculated in respective individual mesh. A Coulomb friction is applied to describe the sliding or slipping between the contacting bodies. The efficiency of the contact algorithm is linearly related to the number of the contacting bodies because the overlapped nodes are labeled by sweeping the material particles of all bodies when the nodal momentum and mass are formed at every time step. Numerical simulation shows that our contact algorithm possesses high accuracy and low numerical energy dissipation, which is very important for solving collision problems.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11825403,12188101,and 11804138)the Natural Science Foundation of Anhui Province,China(Grant No.1908085MA10)the Opening Foundation of the State Key Laboratory of Surface Physics of Fudan University(Grant No.KF2019_07)。
文摘Magnetics,ferroelectrics,and multiferroics have attracted great attentions because they are not only extremely im-portant for investigating fundamental physics,but also have important applications in information technology.Here,recent computational studies on magnetism and ferroelectricity are reviewed.We first give a brief introduction to magnets,fer-roelectrics,and multiferroics.Then,theoretical models and corresponding computational methods for investigating these materials are presented.In particular,a new method for computing the linear magnetoelectric coupling tensor without applying an external field in the first principle calculations is proposed for the first time.The functionalities of our home-made Property Analysis and Simulation Package for materials(PASP)and its applications in the field of magnetism and ferroelectricity are discussed.Finally,we summarize this review and give a perspective on possible directions of future computational studies on magnetism and ferroelectricity.
基金financially supported by Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China(No.2021ZR109)the National Natural Science Foundation of China(Nos.21973094,22173104,22173105)the Opening Project of PCOSS of Xiamen University(No.201908)。
文摘Computational tools on top of first principle calculations have played an indispensable role in revealing the molecular details,thermodynamics,and kinetics in catalytic reactions.Here we proposed a highly efficient dynamic strategy for the calculation of thermodynamic and kinetic properties in heterogeneous catalysis on the basis of efficient potential energy surface(PES)and MD simulations.Taking CO adsorbate on Ru(0001)surface as the illustrative model system,we demonstrated the PES-based MD can efficiently generate reliable two-dimensional potential-of-mean-force(PMF)surfaces in a wide range of temperatures,and thus temperature-dependent thermodynamic properties can be obtained in a comprehensive investigation on the whole PMF surface.Moreover,MD offers an effective way to describe the surface kinetics such as adsorbate on-surface movement,which goes beyond the most popular static approach based on free energy barrier and transition state theory(TST).We further revealed that the dynamic strategy significantly improves the predictions of both thermodynamic and kinetic properties as compared to the popular ideal statistic mechanics approaches such as harmonic analysis and TST.It is expected that this accurate yet efficient dynamic strategy can be powerful in understanding mechanisms and reactivity of a catalytic surface system,and further guides the rational design of heterogeneous catalysts.
基金Project supported by the National Natural Science Foundation of China(Nos.12471367 and12361076)the Research Program of Science and Technology at Universities of Inner Mongolia Autonomous Region(Nos.NJZY19186,NJZY22036,and NJZY23003)。
文摘We are intrigued by the issues of shock instability,with a particular emphasis on numerical schemes that address the carbuncle phenomenon by reducing dissipation rather than increasing it.For a specific class of planar flow fields where the transverse direction exhibits vanishing but non-zero velocity components,such as a disturbed onedimensional(1D)steady shock wave,we conduct a formal asymptotic analysis for the Euler system and associated numerical methods.This analysis aims to illustrate the discrepancies among various low-dissipative numerical algorithms.Furthermore,a numerical stability analysis of steady shock is undertaken to identify the key factors underlying shock-stable algorithms.To verify the stability mechanism,a consistent,low-dissipation,and shock-stable HLLC-type Riemann solver is presented.
基金supported by the National Key Research and Development Program of China (Grant No. 2022YFA1404603)by the National Natural Science Foundation of China (Grant Nos. 12274127 and 12188101)。
文摘By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. MSED can provide a clear description of the “energy relaxation” process on a PEL. Through MSED analysis, we have obtained a characteristic time similar to that derived from structure analysis, namely τ_(α)^(*).Further, we establish a connection between MSED and the feature of PELs, providing a concise and quantitative description of PELs. The relaxation behavior of energy has been found to follow a stretched exponential form.As the temperature decreases, the roughness of the accessible PEL changes significantly around a characteristic temperature T_(x), which is 20% higher than the glass transition temperature T_(g) and is comparable to the critical temperature of the mode-coupling theory. More importantly, one of the PEL parameters is closely related to the Adam–Gibbs configurational entropy. The present research, which directly links the PEL to the relaxation process, provides avenues for further research of glasses.
基金supported by the National Key Research and Development Program of China(Grant No.2022YFA1602502)the National Natural Science Foundation of China(Grant No.12450404)。
文摘We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields.This approach enables the simultaneous treatment of interactions among multiple electronic states while simultaneously tracking their time-dependent electronic,vibrational,and rotational dynamics.As an illustrative example,we consider neutral H_(2)molecules and simulate the laser-induced excitation dynamics of electronic and rotational states in strong laser fields,quantitatively distinguishing the respective contributions of electronic dipole transitions(within the classical-field approximation)and non-resonant Raman processes to the overall molecular dynamics.Furthermore,we precisely evaluate the relative contributions of direct tunneling ionization from the ground state and ionization following electronic excitation in the strong-field ionization of H_(2).The developed methodology shows strong potential for performing high-precision theoretical simulations of electronic-vibrational-rotational state excitations,ionization,and dissociation dynamics in molecules and their ions under intense laser fields.
基金supported by the National Natural Science Foundation of China(Nos.52394272,22333002,22203018,22303017).
文摘The self-assembly of block copolymers serves as an effective approach for fabricating various periodic ordered nanostructures. By employing self-consistent field theory (SCFT) to calculate the phase diagrams of block copolymers, one can accurately predict their self-assembly behaviors, thus providing guidance for the fabrication of various novel structures. However, SCFT is highly sensitive to initial conditions because it finds the free energy minima through an iterative process. Consequently, constructing phase diagrams using SCFT typically requires predefined candidate structures based on the experience of researchers. Such experience-dependent strategies often miss some structures and thus result in inaccurate phase diagrams. Recently, artificial intelligence (AI) techniques have demonstrated significant potential across diverse fields of science and technology. By leveraging AI methods, it is possible to reduce reliance on human experience, thereby constructing more robust and reliable phase diagrams. In this work, we demonstrate how to combine AI with SCFT to automatically search for self-assembled structures of block copolymers and construct phase diagrams. Our aim is to realize automatic construction of block copolymer phase diagrams while minimizing reliance on human prior knowledge.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12205023,U2230401,12374056,U23A20537,11904027)。
文摘A thermodynamically complete multi-phase equation of state(EOS)applicable to both dense and porous metals at wide ranges of temperature and pressure is constructed.A standard three-term decomposition of the Helmholtz free energy as a function of specific volume and temperature is presented,where the cold component models both compression and expansion states,the thermal ion component introduces the Debye approximation and melting entropy,and the thermal electron component employs the Thomas-Fermi-Kirzhnits(TFK)model.The porosity of materials is considered by introducing the dynamic porosity coefficientαand the constitutive P-αrelation,connecting the thermodynamic properties between dense and porous systems,allowing for an accurate description of the volume decrease caused by void collapse while maintaining the quasi-static thermodynamic properties of porous systems identical to the dense ones.These models enable the EOS applicable and robust at wide ranges of temperature,pressure and porosity.A systematic evaluation of the new EOS is conducted with aluminum(Al)as an example.300 K isotherm,shock Hugoniot,as well as melting curves of both dense and porous Al are calculated,which shows great agreements with experimental data and validates the effectiveness of the models and the accuracy of parameterizations.Notably,it is for the first time Hugoniot P-σcurves up to 10~6 GPa and shock melting behaviors of porous Al are derived from analytical EOS models,which predict much lower compression limit and shock melting temperatures than those of dense Al.
基金supported by the National Key Research and Development Program of China(Grant No.2022YFA1602502)the National Natural Science Foundation of China(Grant No.12450404).
文摘Rotational dynamics simulations of neutral O_(2)molecules driven by linearly,elliptically and circularly polarized femtosecond pulsed lasers are carried out using a full quantum time-dependent wave packet evolution method.Here,the direction of laser propagation is set along the z axis,and the polarization plane is restricted to the xy plane.The results indicate that the alignment of O_(2)molecules in the z direction is weakly affected by varying the ellipticity when the total laser intensity is held constant.For rotation within the xy plane,the linearly polarized laser significantly excites rotational motion,with the degree of excitation increasing as the ellipticity increases.In contrast,under the influence of a circularly polarized laser,the angular distribution of O_(2)molecules in the xy plane remains isotropic.Additionally,the effects of the initial rotational quantum number,the temperature of the O_(2)molecules and the nuclear spin on laser-induced alignment are discussed.
基金supported by the National Natural Science Foundation of China(Grant Nos.12172062 and 12588201).
文摘Surface energy is essential to the understanding of micro-mechanics for heterogeneous composites.To investigate the effective elasticity and fracture behaviors,we derive an effective surface energy based on Eshelby’s equivalent inclusion theory.Within a unified theoretical framework,the effective surface energy predicts the fundamentals from elasticity to fracture,and reproduces classical homogenization methods and phase field models.The influences of elastic heterogeneity and size effects are analyzed in depth.Using the surface energy formulation,a computational model is developed by minimizing the deviation of effective elastic modulus from experimental observation.To validate our theoretical prediction,numerical simulations under tension and shear loadings for monodisperse and bidisperse particulate systems are performed,which agree well with experimental evidences.Local debondings nucleate and initiate at the inclusion-matrix interfaces,then develop into multiple interacting cracks and shear bands,thereby greatly promotes the process of fracture.
文摘Equations(2)and(6)and the corresponding discussion in the paper[Chin.Phys.Lett.42,056301(2025)]have been corrected.These modiffcations do not affect the results derived in the paper.
基金Project supported by the National Natural Science Foundation of China(Grant No.12174034)。
文摘This review comprehensively explores the theory and applications of attosecond transient absorption spectroscopy(ATAS)in studying ultrafast electronic dynamics across various systems,from atoms to solids.Driven by significant advancements in ultrafast laser technology,such as generating isolated attosecond pulses,ATAS enables detailed investigations of ultrafast electronic processes with unprecedented time resolution.The article introduces the fundamental principles and historical development of ATAS.Applications of ATAS are discussed in three main domains:in atoms,where it has been used to study build-up dynamics of Autler–Townes splitting,Fano resonance,light-induced states,etc.;in molecules,where it has revealed coherent molecular wavepacket dynamics and non-adiabatic dynamics near conical intersections;and in solids,where it has been extended to investigate ultrafast charge carrier dynamics in metals,semiconductors,and insulators.The review highlights the potential of ATAS in developing ultrafast optical switches and petahertz electronics.The ability of ATAS to probe and manipulate electronic dynamics at the attosecond timescale provides a powerful tool for exploring the fundamental limits of electronic and optical processes in materials.
基金supported by the Beijing Natural Science Foundation(Z230003)for Sunby the National Key R&D Program(2020YFA0712200)+1 种基金the National Key Project(GJXM92579)the Sino-German Science Center(GZ 1465)for Jiang。
文摘This paper extends the previous work[1]for the three-temperature gray radiative transfer equations to the frequency-dependent case.Since the additional frequency variable is considered,the equations are more complicated than those in the gray case.Moreover,opacity may be typically a decreasing function of the frequency variable in applications.At the same spatial location,the equations can be in the optically thick case for low frequency photons,while in the optically thin case for high frequency ones.Thus,the resulting discrete equations can significantly increase the computational cost for opacity having the multi-scale property in multiple frequency radiation.Due to the presence of the radiation-electron coupling,electronion coupling,and electron-ion diffusion terms,the model under consideration exhibits strong nonlinearity and strong coupling properties.In this paper,the multigroup method is used to discretize the frequency variable and the H_(N)^(T)method to discretize the angular variable first.Then,within the framework of a unified gas kinetic scheme(UGKS),a multigroup H_(N)^(T)-UGKS method is constructed to solve this complex model iteratively.Furthermore,it can be shown that as the Knudsen number tends to zero,with variations in the electron-ion coupling,absorption,and scattering coefficients,the multigroup H_(N)^(T)-UGKS scheme can converge to numerical schemes for the single-temperature,two-temperature,and the frequency-dependent three-temperature,two-temperature diffusion limit equations,respectively.Finally,several numerical examples are provided to validate the effectiveness and stability of the proposed scheme.
基金supported by the National Natural Science Foundation of China(No.12072044)the Natu-ral Science Foundation of Chongqing City(No.cstc2020jcyj-msxmX0616).
文摘FeO_(2)is proposed to be a kind of substance in the Earth’s lower mantle in recent years.In this pa-per,the equation of state,elastic properties and sound velocities are obtained based on the first principle calcula-tions.By solving the Boltzmann transport equations,we investigated the lattice thermal con-ductivity of FeO_(2)under high pressure and high temperature.The calculated compressional and shear sound velocities of FeO_(2)agree with the data of preliminary reference Earth model.The lattice thermal conductivity of FeO_(2)at core-mantleboundary(~135 GPa,~3500 K)is 1.77 W/mK,and the total thermal conductivity is 135.10 W/mK.The influence of lattice thermal conductivity can be ignored above 3000 K.
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2023YFA1406400 and 2020YFA0308800)the National Natural Science Foundation of China(Grant No.12474064)。
文摘The excitonic insulator(EI)is a more than 60-year-old theoretical proposal that is still elusive.It is a purely quantum phenomenon involving the spontaneous generation of excitons in quantum mechanics and the spontaneous condensation of excitons in quantum statistics.At this point,the excitons represent the ground state rather than the conventional excited state.Thus,the scarcity of candidate materials is a key factor contributing to the lack of recognized EI to date.In this review,we begin with the birth of EI,presenting the current state of the field and the main challenges it faces.We then focus on recent advances in the discovery and design of EIs based on the first-principles Bethe-Salpeter scheme,in particular the dark-exciton rule guided screening of materials.It not only opens up new avenues for realizing excitonic instability in direct-gap and wide-gap semiconductors,but also leads to the discovery of novel quantum states of matter such as half-EIs and spin-triplet EIs.Finally,we will look ahead to possible research pathways leading to the first recognized EI,both theoretically and computationally.
基金supported by the National Natural Science Foundation of China (Nos. 22125301, 22393911, 22393912, 22321003, 22233002)the Innovation Program for Quantum Science and Technology (2021ZD0303305)the robotic AI-Scientist platform of the Chinese Academy of Science。
文摘REST(Rust-based electronic structure toolkit)is a modern open-source electronic structure code entirely written in Rust,combining high performance,memory safety,and expressive concurrency.As a community-driven project,its source code is freely available at https://gitee.com/restgroup,fostering open collaboration and transparent development.It supports a wide range of density functional methods-from local density approximation(LDA),generalized gradient approximation(GGA),meta-GGA,and hybrids to doubly hybrids,as well as machine learning-augmented functionals-enabling high-accuracy simulations with low computational overhead.Its“disk-free”RI-based(RI:resolution-of-the-identity)implementation and efficient shared-memory parallelism(via Rayon)ensure rapid calculations even for challenging systems.REST also of-fers unique user support through large language model-assisted input generation and develop-erfriendly tensor libraries for rapid algorithm prototyping.
基金support of the National Natural Science Foundation of China under Grant Nos.12372367 and 12202081the Special Foundation from the Institute of Fluid Physics of CAEP under Grant No.2022-YCHT-0641.
文摘This study uses nonequilibrium molecular dynamics simulations to explore the dynamic failures and deformation mechanisms of a cylindrical shell composed of nanocrystalline nickel-titanium alloy under implosion loading.We discover that some individual spall planes are sequentially generated in the material along the propagation of a radial stress wave,indicative of the formation of multiple spallation.For larger grain sizes,void nucleation at the first spallation occurs in a coexisting intergranular/transgranular manner,whereas with decreasing grain size,voids tend to nucleate along the grain boundaries.Correspondingly,the spall strength exhibits a transition from an inverse Hall-Petch to a Hall-Petch relationship.For larger grain sizes,at the secondary spallation,localized shearing zones and grain boundaries provide potential void-nucleated sites.Importantly,the formation of shear deformation bands promotes grain refinement,contributing to a reduction in the dislocation-induced strengthening effect.Consequently,a lower spall strength is produced,in contrast to the first spallation.As the grain size becomes smaller,voids nucleate mostly along grain boundaries,and plastic deformation is dominated by dense grain boundaries.Overall,the high temperature caused by shear localization leads to material weakening,and in turn there is a significant decrease in the spall strength for the secondary spallation,compared with the first.Finally,significant penetration between two spall planes is observed for large grain size,which can be attributed to the nucleation of voids on linking grain boundaries,with temperatures exceeding the melting point of the material.
基金support from the National Key R&D Program of China(No.2020YFC2201100)the Foundation of National Key Laboratory of Shock Wave and Detonation Physics,China(No.JCKYS2023212003)+1 种基金the National Natural Science Foundation of China(No.12172061)the Opening Project of State Key Laboratory of Explosion Science and Safety Protection(Beijing Institute of Technology)(No.KFJJ25-02M).
文摘A Discrete Boltzmann Method(DBM)with a Maxwell-type boundary condition is constructed to investigate the influence of rarefaction on laminar Shock Wave/Boundary Layer Interaction(SWBLI).Due to the complexity of compressible flow,a Knudsen number vector Kn,whose components include the local Knudsen numbers such as Kn_(ρ)and Kn_(U),is introduced to characterize the local structures,where Kn_(ρ)and Kn_(U)are Knudsen numbers defined in terms of the density and velocity interfaces,respectively.Since first focusing on the steady state of SWBLI,the DBM considers up to the second-order Kn_(ρ)(rarefaction/non-equilibrium)effects.The model is validated using Mach number 2 SWBLI and the necessity of using DBM with sufficient physical accuracy is confirmed by the shock collision problem.Key findings include the following:the leading-edge shock wave increases the local density Knudsen number Kn_(ρ)and eventually leads to the failure of linear constitutive relations in the Navier-Stokes(N-S)model and surely also in the lower-order DBM;the non-equilibrium effect differences in regions behind the leading-edge shock wave are primarily correlated with Kn_(ρ),while in the separation region are primarily correlated with Kn_(U);the non-equilibrium quantities D_(2)and D_(4,2),as well as the viscous entropy production rate S_(NOMF)can be used to identify the separation zone.The findings clarify various effects and main mechanisms in different regions associated with SWBLI,which are concealed in N-S model.
文摘Constructing new Brönsted acid sites within zeolitic materials holds paramount importance for the advancement of solid-acid catalysis.Zeo-type germanosilicates,a class of metallosilicates with a neutral framework composed of tetravalent Ge and Si oxygen tetrahedrons,are conventionally considered not to generate Brönsted acid sites.Herein,we disclose an abnormal phenomenon with Ge-rich IWW-type germanosilicate(IWW-A)as an example that Ge-enriched germanosilicates are featured by mild Brönsted acidity.Using the art-of-state density functional theory calculation,19F magic angle spinning nuclear magnetic resonance,microcalorimetric and ammonia infrared mass spectrometry-temperature-programmed desorption characterizations,the nature of germanosilicate's Brönsted acidity has been demonstrated to be closely related to the neighboring framework Ge-hydroxyl pairs.Besides,the contribution of Ge-OH groups to Brönsted acidity and the role of Ge-pair structure for maintaining mild acid strength have been elucidated.In catalytic cracking of n-hexane and methanol-to-olefins reaction,the IWW-A germanosilicate exhibit high light olefins selectivity,good recyclability and low carbon deposition,outperforming the benchmark zeolite catalyst,ZSM-5 aluminosilicate.
基金supported by the National Natural Science Foundation of China(Nos.10804011,11176002).
文摘In this paper we introduce the wide regime equation of state(WEOS)developed in Institute of Applied Physics and Computational Mathematics(IAPCM).A semi-empirical model of the WEOS is given by a thermodynamically complete potential of the Helmholtz free energy which combines several theoretical models and has some adjustable parameters calibrated via some experimental and theoretical data.The validation methods of the equation of state in wide regime are presented using copper as a prototype.The results of the WEOS are well consistent with the available theoretical and experimental data,including ab initio cold curve under compression,isotherm,Hugoniot,off-Hugoniot and sound velocity data.It enhances our confidence in the accuracy of the WEOS,which is very important for the validation and verification of equation of state in high temperature and pressure technology.
基金The project supported by the Science Foundation of Laboratory of Computational Physics,Science Foundation of China Academy of Engineering Physics,and National Natural Science Foundation of China under Grant Nos.10702010,10775018,10472052,and 10604010
文摘A new multi-mesh contact algorithm for three-dimensional material point method is presented. The contact algorithm faithfully recovers the opposite acting forces between colliding bodies. Collision procedures between regular bodies and/or rigid bodies are treated within the same framework. Multi-value of momentum and mass are defined on every node to describe the contact/sliding/separation procedure. Both normal and tangential velocities of each particle at the contact surface are calculated in respective individual mesh. A Coulomb friction is applied to describe the sliding or slipping between the contacting bodies. The efficiency of the contact algorithm is linearly related to the number of the contacting bodies because the overlapped nodes are labeled by sweeping the material particles of all bodies when the nodal momentum and mass are formed at every time step. Numerical simulation shows that our contact algorithm possesses high accuracy and low numerical energy dissipation, which is very important for solving collision problems.
