Volume Change of Heterogeneous Quasi-brittle Materials in Uniaxial Compression

The volumetric strain was categorized into elastic and plastic parts. The farmer camposed of axial and lateral strains is uniform and determined by Hooke＇s law ; however, the latter consisting of axial and lateral strains is a fuaction af thickness af shear band determined by grndieat-dependeat plasticity by cansidering the heterngeneity of quasi- brittle materials. The non- uniform lateral strain due to the fact that shear band was farmed in the middle of specimen was averaged within specimen to precisely assess the volumetric strain. Then, the analytical expression for volumetric strain was verified by comparison with two earlier experimental results for concrete and rack. Finally, a detailed parametric study was carried out to investigate effects of constitutive parameters （ shear band thickness, elastic and softening rnoduli ） and geometrical size of specimen（ height and width of specimen ） on the volume dilatancy.

MICROMECHANICAL MODELLING OF STRAIN SOFTENING IN MICROCRACK-WEAKENED QUASI-BRITTLE MATERIALS

By using the concept of domain of microcrack growth(DMG),the micromechanisms of damage in quasi-brittle materials subjected to triaxial either tensile or compressive loading are investigated and the complete strew-strain relation including four stages is obtained from micromechanical analysis.The regime of pre-peak nonlinear hardening corresponds to the distributed damage,i.e.the stable propagation of microcracks.After the attainment of the ultimate strength of load-bearing capacity, some microcracks experience the second unstable growth and the distributed damage is transmitted to the localization of damage.These analyses improve our understanding of the hardening and softening behaviors of quasi-brittle materials.

Investigation of mechanical behaviour of a quasi-brittle material using Karagozian and Case concrete (KCC) model

The mechanical behaviour of a quasi-brittle material,i.e.Pietra Serena sandstone,was investigated both numerically and experimentally in order to build a reliable numerical modelling system applicable to more complex cases.The Karagozian and Case concrete(KCC)model was exploited as the material constitutive law and a new method to utilise this model for efficient and accurate simulation of quasibrittle materials is discussed.The capability of this model is evaluated by comparing the results of the numerical simulations with the corresponding experimental results,and the method itself is critically assessed.

Statistical damage model for quasi-brittle materials under uniaxial tension

Based on the parallel bar system, combining with the synergetic method, the catastrophe theory and the acoustic emission test, a new motivated statistical damage model for quasi-brittle solid was developed. Taking concrete for instances, the rationality and the flexibility of this model and its parameters-determining method were identified by the comparative analyses between theoretical and experimental curves. The results show that the model can simulate the whole damage and fracture process in the fracture process zone of material when the materials are exposed to quasi-static uniaxial tensile traction. The influence of the mesoscopic damage mechanism on the macroscopic mechanical properties of quasi-brittle materials is summarized into two aspects, rupture damage and yield damage. The whole damage course is divided into the statistical even damage phase and the local breach phase, corresponding to the two stages described by the catastrophe theory. The two characteristic states, the peak nominal stress state and the critical state are distinguished, and the critical state plays a key role during the whole damage evolution course.

Preliminary study on the determination of the Weibull modulus of strength distribution in quasi-brittle materials

In this paper,how to determine the Weibull modulus of a fracture strength distribution is discussed with its physical implications for quasi-brittle materials.Based on the Markov chain assumption,it is shown that the lifetime(i.e.,the time taken for formation of a critical defect)in a quasi-brittle material can be described by a gamma probabilistic distribution function.Prior to macroscopic failure,the effective number of energy barriers to be overcome is determined by the slope of the energy barrier spectrum,which is equivalent to the Weibull modulus.Based on a fracture mechanics model,the fracture energy barrier spectral slope and Weibull modulus can be calculated theoretically.Furthermore,such a model can be extended to take into account the crack interactions and defect-induced degradation.The predicted Weibull modulus is good agreement with that derived from available experimental results.

Size effect of fracture characteristics for anisotropic quasi-brittle geomaterials

Understanding the size effect exhibited by the fracture mechanism of anisotropic geomaterials is important for engineering practice. In this study, the anisotropic features of the nominal strength, apparent fracture toughness, effective fracture energy and fracture process zone(FPZ) size of geomaterials were first analyzed by systematic size effect fracture experiments. The results showed that the nominal strength and the apparent fracture toughness decreased with increasing bedding plane inclination angle.The larger the specimen size was, the smaller the nominal strength and the larger the apparent fracture toughness was. When the bedding inclination angle increased from 0° to 90°, the effective fracture energy and the effective FPZ size both first decreased and then increased within two complex variation stages that were bounded by the 45° bedding angle. Regardless of the inherent anisotropy of geomaterials,the nominal strength and apparent fracture toughness can be predicted by the energy-based size effect law, which demonstrates that geomaterials have obvious quasi-brittle characteristics. Theoretical analysis indicated that the true fracture toughness and energy dissipation can be calculated by linear elastic fracture mechanics only when the brittleness number is higher than 10;otherwise, size effect tests should be adopted to determine the fracture parameters.

Ubiquitiformal Crack Extension in Quasi-Brittle Materials

Based on the concept of ubiquitiform,a ubiquitiformal crack extension model is developed for quasi-brittle materials.Numerical simulations are carried out using the ABAQUS software with the XFEM-based cohesive segments method to determine the ubiquitiformal crack extension path or fracture surface profile of the material under quasi-static loading.Such a ubiquitiformal crack model removes the singularity of a fractal crack;for the latter,the boundary value problem cannot be uniquely defined.In the simulation,the material properties,e.g.,the tensile strength,are assumed to obey the Weibull distribution.The meso-element equivalent method is used to determine the correlation between the Weibull distribution parameters and the aggregate gradation of concrete materials.The numerical results show that the complexities of the ubiquitiformal crack configurations are in good agreement with the previous experimental data.Through the numerical simulation,it is further demonstrated that the complexity of a ubiquitiformal crack is insensitive to the random spatial distribution of the aggregates,but more dependent on the Weibull distribution parameters which reflect the heterogeneity of the concrete.

A Novel Fractional Plastic Damage Model for Quasi-brittle Materials

In this work,a novel constitutive model is developed within the framework of fractional plasticity to delineate the coupling between inelastic deformation and damage of quasi-brittle materials.Faced with the common challenge of determining plastic flow direction,we resort herein to the Riemann–Liouville definition of fractional derivatives,instead of introducing an additional plastic potential.The pre-peak hardening behavior is described using an exponential function,while the post-peak softening response is viewed as the consequence of material damage.For describing damage evolution,a damage criterion is constructed in terms of plastic volume dilation related to micro-crack growth.This is conducive to supply a new insight for describing the complex influence of the non-orthogonality of plastic flow on damage evolution.For numerical applications,a semi-implicit return mapping algorithm is proposed.The predictive performance of the model is evaluated by comparing numerical simulations with experimental data under various loading paths.

人工智能背景下Materials Project数据库在计算材料学课程教学中的应用

该文探讨了在人工智能背景下,Materials Project数据库在计算材料学课程教学中的应用和影响。Materials Project数据库是一个集成了AI和大数据技术的开放获取的材料库,能为学生提供海量的材料晶体结构和物性数据,使教学内容更为丰富,让学生能通过亲自操作获取和分析数据,深入理解微观结构与物性之间的关系。这一新兴的教学模式不仅提升了学生的科研能力和创新思维能力,还有助于培养具备计算材料专业知识和多学科交叉的复合型人才。总体来说,人工智能时代下,大数据的引入为计算材料学课程带来新的活力,并对未来教育改革和实践产生了积极影响。

Multi-Material Topology Optimization for Spatial-Varying Porous Structures

This paper aims to propose a topology optimization method on generating porous structures comprising multiple materials.The mathematical optimization formulation is established under the constraints of individual volume fraction of constituent phase or total mass,as well as the local volume fraction of all phases.The original optimization problem with numerous constraints is converted into a box-constrained optimization problem by incorporating all constraints to the augmented Lagrangian function,avoiding the parameter dependence in the conventional aggregation process.Furthermore,the local volume percentage can be precisely satisfied.The effects including the globalmass bound,the influence radius and local volume percentage on final designs are exploited through numerical examples.The numerical results also reveal that porous structures keep a balance between the bulk design and periodic design in terms of the resulting compliance.All results,including those for irregular structures andmultiple volume fraction constraints,demonstrate that the proposedmethod can provide an efficient solution for multiple material infill structures.

Valorization of Camellia oleifera oil processing byproducts to value-added chemicals and biobased materials: A critical review

The C.oleifera oil processing industry generates large amounts of solid wastes,including C.oleifera shell(COS)and C.oleifera cake(COC).Distinct from generally acknowledged lignocellulosic biomass(corn stover,bamboo,birch,etc.),Camellia wastes contain diverse bioactive substances in addition to the abundant lignocellulosic components,and thus,the biorefinery utilization of C.oleifera processing byproducts involves complicated processing technologies.This reviewfirst summarizes various technologies for extracting and converting the main components in C.oleifera oil processing byproducts into value-added chemicals and biobased materials,as well as their potential applications.Microwave,ultrasound,and Soxhlet extractions are compared for the extraction of functional bioactive components(tannin,flavonoid,saponin,etc.),while solvothermal conversion and pyrolysis are discussed for the conversion of lignocellulosic components into value-added chemicals.The application areas of these chemicals according to their properties are introduced in detail,including utilizing antioxidant and anti-in-flammatory properties of the bioactive substances for the specific application,as well as drop-in chemicals for the substitution of unrenewable fossil fuel-derived products.In addition to chemical production,biochar fabricated from COS and its applications in thefields of adsorption,supercapacitor,soil remediation and wood composites are comprehensively reviewed and discussed.Finally,based on the compositions and structural characteristics of C.oleifera byproducts,the development of full-component valorization strategies and the expansion of the appli-cationfields are proposed.

Multi-Scale Damage Model for Quasi-Brittle Composite Materials

In the present paper,a hierarchical multi-scale method is developed for the nonlinear analysis of composite materials undergoing heterogeneity and damage.Starting from the homogenization theory,the energy equivalence between scales is developed.Then accompanied with the energy based damage model,the multi-scale damage evolutions are resolved by homogenizing the energy scalar over the meso-cell.The macroscopic behaviors described by the multi-scale damage evolutions represent the mesoscopic heterogeneity and damage of the composites.A rather simple structure made from particle reinforced composite materials is developed as a numerical example.The agreement between the fullscale simulating results and the multi-scale simulating results demonstrates the capacity of the proposed model to simulate nonlinear behaviors of quasi-brittle composite materials within the multi-scale framework.

Phase-field modeling of fracture for quasi-brittle materials

This paper addresses the modeling of fracture in quasi-brittle materials using a phase-field approach to the description of crack topol-ogy.Within the computational mechanics community,several studies have treated the issue of modeling fracture using phase fields.Most of these studies have used an approach that implies the lack of a damage threshold.We herein explore an alternative model that includes a damage threshold and study how it compares with the most popular approach.The formulation is systematically explained within a rigorous variational framework.Subsequently,we present the corresponding three-dimensional finite element discretization that leads to a straightforward numerical implementation.Benchmark simulations in two dimensions and three dimensions are then presented.The results show that while an elastic stage and a damage threshold are ensured by the present model,good agreement with the results reported in the literature can be obtained,where such features are generally absent.

Actively tuning anisotropic light-matter interaction in biaxial hyperbolic materialα-MoO_(3) using phase change material VO_(2) and graphene

Anisotropic hyperbolic phonon polaritons(PhPs)in natural biaxial hyperbolic materialα-MoO_(3) has opened up new avenues for mid-infrared nanophotonics,while active tunability ofα-MoO_(3) PhPs is still an urgent problem necessarily to be solved.In this study,we present a theoretical demonstration of actively tuningα-MoO_(3) PhPs using phase change material VO_(2) and graphene.It is observed thatα-MoO_(3) PhPs are greatly dependent on the propagation plane angle of PhPs.The insulator-to-metal phase transition of VO_(2) has a significant effect on the hybridization PhPs of theα-MoO_(3)/VO_(2) structure and allows to obtain actively tunableα-MoO_(3) PhPs,which is especially obvious when the propagation plane angle of PhPs is 900.Moreover,when graphene surface plasmon sources are placed at the top or bottom ofα-MoO_(3) inα-MoO_(3)/VO_(2)structure,tunable coupled hyperbolic plasmon-phonon polaritons inside its Reststrahlen bands(RB s)and surface plasmonphonon polaritons outside its RBs can be achieved.In addition,the above-mentionedα-MoO_(3)-based structures also lead to actively tunable anisotropic spontaneous emission(SE)enhancement.This study may be beneficial for realization of active tunability of both PhPs and SE ofα-MoO_(3),and facilitate a deeper understanding of the mechanisms of anisotropic light-matter interaction inα-MoO_(3) using functional materials.

Emerging two-dimensional Mo-based materials for rechargeable metal-ion batteries:Advances and perspectives

With the rapid development of rechargeable metal-ion batteries(MIBs)with safety,stability and high energy density,significant efforts have been devoted to exploring high-performance electrode materials.In recent years,two-dimensional(2D)molybdenum-based(Mo-based)materials have drawn considerable attention due to their exceptional characteristics,including low cost,unique crystal structure,high theoretical capacity and controllable chemical compositions.However,like other transition metal compounds,Mo-based materials are facing thorny challenges to overcome,such as slow electron/ion transfer kinetics and substantial volume changes during the charge and discharge processes.In this review,we summarize the recent progress in developing emerging 2D Mo-based electrode materials for MIBs,encompassing oxides,sulfides,selenides,carbides.After introducing the crystal structure and common synthesis methods,this review sheds light on the charge storage mechanism of several 2D Mo-based materials by various advanced characterization techniques.The latest achievements in utilizing 2D Mo-based materials as electrode materials for various MIBs(including lithium-ion batteries(LIBs),sodium-ion batteries(SIBs)and zinc-ion batteries(ZIBs))are discussed in detail.Afterwards,the modulation strategies for enhancing the electrochemical performance of 2D Mo-based materials are highlighted,focusing on heteroatom doping,vacancies creation,composite coupling engineering and nanostructure design.Finally,we present the existing challenges and future research directions for 2D Mo-based materials to realize high-performance energy storage systems.

A Multiscale Method for Damage Analysis of Quasi-Brittle Heterogeneous Materials

A novel multiscale algorithm based on the higher-order continuum at both micro-and macrostructural level is proposed for the consideration of the quasi-brittle damage response of heterogeneous materials.Herein,the microlevel damage is modelled by the degradation of the homogenized stress and tangent stiffness tensors,which are then upscaled to govern the localization at the macrolevel.The C^1 continuity finite element employing a modified case of Mindlin’s form II strain energy density is derived for the softening analysis.To the authors’knowledge,the finite element discretization based on the strain gradient theory is applied for the modeling of damage evolution at the microstructural level for heterogeneous materials for the first time.The advantage of the novel C1 finite element formulation in comparison with the standard finite element discretization in terms of the regularization efficiency as well as the objectivity has been shown.An isotropic damage law is used for the reduction of the constitutive and nonlocal material behaviour,which is necessary for the physically correct description of the localization formation in quasi-brittle materials.The capabilities of the derived finite element to capture the fully developed localization zones are tested on a random representative volume element(RVE)for several different loading cases.By employing the conventional second-order computational homogenization,the microstructural material constitutive response is averaged over the whole RVE area.In order to model the loss of structural integrity when sharp localization is formed across RVE,the specific conditions which detect a completely formed localization zone are developed.A new failure criterion at the microstructural level has been proposed.The derived finite element formulation,as well as the multiscale damage algorithm,are implemented into the finite element program ABAQUS.The capabilities of the presented multiscale scheme to capture the effects of the deformation localization are demonstrated by few benchmark numerical examples.

Application of deep learning for informatics aided design of electrode materials in metal-ion batteries

To develop emerging electrode materials and improve the performances of batteries,the machine learning techniques can provide insights to discover,design and develop battery new materials in high-throughput way.In this paper,two deep learning models are developed and trained with two feature groups extracted from the Materials Project datasets to predict the battery electrochemical performances including average voltage,specific capacity and specific energy.The deep learning models are trained with the multilayer perceptron as the core.The Bayesian optimization and Monte Carlo methods are applied to improve the prediction accuracy of models.Based on 10 types of ion batteries,the correlation coefficients are maintained above 0.9 compared to DFT calculation results and the mean absolute error of the prediction results for voltages of two models can reach 0.41 V and 0.20 V,respectively.The electrochemical performance prediction times for the two trained models on thousands of batteries are only 72.9 ms and 75.7 ms.Besides,the two deep learning models are applied to approach the screening of emerging electrode materials for sodium-ion and potassium-ion batteries.This work can contribute to a high-throughput computational method to accelerate the rational and fast materials discovery and design.

A thermodynamics-based three-scale constitutive model for partially saturated granular materials

A three-scale constitutive model for unsaturated granular materials based on thermodynamic theory is presented.The three-scale yield locus,derived from the explicit yield criterion for solid matrix,is developed from a series of discrete interparticle contact planes.The three-scale yield locus is sensitive to porosity changes;therefore,it is reinterpreted as a corresponding constitutive model without phenomenological parameters.Furthermore,a water retention curve is proposed based on special pore morphology and experimental observations.The features of the partially saturated granular materials are well captured by the model.Under wetting and isotropic compression,volumetric compaction occurs,and the degree of saturation increases.Moreover,the higher the matric suction,the greater the strength,and the smaller the volumetric compaction.Compared with the phenomenological Barcelona basic model,the proposed three-scale constitutive model has fewer parameters;virtually all parameters have clear physical meanings.

Interatomic Interaction Models for Magnetic Materials:Recent Advances

Atomistic modeling is a widely employed theoretical method of computational materials science.It has found particular utility in the study of magnetic materials.Initially,magnetic empirical interatomic potentials or spinpolarized density functional theory(DFT)served as the primary models for describing interatomic interactions in atomistic simulations of magnetic systems.Furthermore,in recent years,a new class of interatomic potentials known as magnetic machine-learning interatomic potentials(magnetic MLIPs)has emerged.These MLIPs combine the computational efficiency,in terms of CPU time,of empirical potentials with the accuracy of DFT calculations.In this review,our focus lies on providing a comprehensive summary of the interatomic interaction models developed specifically for investigating magnetic materials.We also delve into the various problem classes to which these models can be applied.Finally,we offer insights into the future prospects of interatomic interaction model development for the exploration of magnetic materials.

Databases of 2D material-substrate interfaces and 2D charged building blocks

Discovery of materials using“bottom-up”or“top-down”approach is of great interest in materials science.Layered materials consisting of two-dimensional(2D)building blocks provide a good platform to explore new materials in this respect.In van der Waals(vdW)layered materials,these building blocks are charge neutral and can be isolated from their bulk phase(top-down),but usually grow on substrate.In ionic layered materials,they are charged and usually cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we introduce our recently constructed databases for 2D material-substrate interface(2DMSI),and 2D charged building blocks.For 2DMSI database,we systematically build a workflow to predict appropriate substrates and their geometries at substrates,and construct the 2DMSI database.For the 2D charged building block database,1208 entries from bulk material database are identified.Information of crystal structure,valence state,source,dimension and so on is provided for each entry with a json format.We also show its application in designing and searching for new functional layered materials.The 2DMSI database,building block database,and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.