Optimizing design of lattice materials based on finite element simulation

The optimized design of simple cross-truss and column lattice structures was carried out by the SolidWorks simulation module.The effective density of the structure was calculated according to the weight reduction requirements proposed by the project.Then,the vari-ation curve between the maximum bearing stress of the unit structure and the structural variables was obtained by simulation.Meanwhile,the mathematical equation between the maximum bearing stress and the structural variables could be obtained through MATLAB fitting.The results indicated that with the decrease in the number of cells,the compressive strength of the prepared column lattice increased(400 to 4 cells,compressive strength 29 MPa to 160 MPa).However,the yield strength increased with the number of cells.The compression strength of the simple cross-truss lattice samples indicated an increase trend with the decrease of the pillar size(an increase of the number of units),reaching 91 MPa(pillar diameter 0.52 mm,number of units 25).While the yield strength increased with the increasing of the number of units.In addition,the additive manufacturing processes of simple cubic lattice and simple cross-pillar lattice were investigated using selective laser melting.The compression performance obtained from the experiment is compared with the simulation results,which are in good agreement.The results of this paper can provide an important reference for optimizing design of lattice materials.

The Anti-Penetration Performance and Mechanism of Metal Materials:A Review

This article reviews the anti-penetration principles and strengthening mechanisms of metal materials,ranging from macroscopic failure modes to microscopic structural characteristics,and further summarizes the micro-macro correlation in the anti-penetration process.Finally,it outlines the constitutive models and numerical simulation studies utilized in the field of impact and penetration.From the macro perspective,nine frequent penetration failure modes of metal materials are summarized,with a focus on the analysis of the cratering,compression shear,penetration,and plugging stages of the penetration process.The reasons for the formation of adiabatic shear bands(ASBs)in metal materials with different crystal structures are elaborated,and the formation mechanism of the equiaxed grains in the ASB is explored.Both the strength and the toughness of metal materials are related to the materials’crystal structures and microstructures.The toughness is mainly influenced by the deformation mechanism,while the strength is explained by the strengthening mechanism.Therefore,the mechanical properties of metal materials depend on their microstructures,which are subject to the manufacturing process and material composition.Regarding numerical simulation,the advantages and disadvantages of different constitutive models and simulation methods are summarized based on the application characteristics of metal materials in high-speed penetration practice.In summary,this article provides a systematic overview of the macroscopic and microscopic characteristics of metal materials,along with their mechanisms and correlation during the anti-penetration and impact-resistance processes,thereby making an important contribution to the scientific understanding of anti-penetration performance and its optimization in metal materials.

Modeling and Simulation of an Organic Photovoltaic Cell: ITO/MoO3/CARAPA/PCBM/Alq3/Al with SCAPS

Renewable energies are of major interest due to their inexhaustible and clean nature, with minimal impact on the environment. Numerous technological pathways exist in this field, each distinguished by the materials used and their implementation principles. However, the cost-efficiency ratio remains a significant challenge for researchers. Currently, organic materials are gaining popularity due to their relatively low cost. However, their performance, particularly in terms of conversion efficiency, still requires improvements. This study focuses on optimizing the organic photovoltaic cell ITO/MoO3/CARAPA/PCBM/Alq3/Al using SCAPS. Several parameters were considered, such as layer thickness, recombination center density, and doping, to improve the cell’s performance. The optimal parameters obtained include an efficiency of 3%, a fill factor of 81.67%, an open-circuit voltage of 1610 mV, and a short-circuit current of 2.28 mA/cm2. The study also revealed that doping the phenyl-C61-butyric acid methyl ester (PCBM) layer has a significant impact on efficiency and short-circuit current, improving these parameters up to a certain point before causing degradation due to increased recombination. Furthermore, high doping of the tri (8-hydroxyquinoline) aluminum (Alq3) layer improves performance up to a critical threshold, after which degradation is also observed. In contrast, doping the molybdenum trioxide (MoO3) layer does not have a notable impact on cell performance. Regarding the thickness of the active Carapaprocera (CARAPA) and PCBM layers, non-optimal values lead to a decrease in performance. Similarly, an optimal thickness of the Alq3 layer significantly improves efficiency. These results highlight the importance of parameter optimization to maximize the efficiency of organic solar cells.

Finite element simulations on the mechanical properties of MHS materials

Finite element simulations are carried out to examine the mechanical behavior of the metallic hollow sphere （MHS） material during their large plastic deformation and to estimate the energy absorbing capacity of these materials under uniaxial compression. A simplified model is proposed from experimental observations to describe the connection between the neighboring spheres, which greatly improves the computation efficiency. The effects of the governing physical and geometrical parameters are evaluated; whilst a special attention is paid to the plateau stress, which is directly related to the energy absorbing capacity. Finally, the empirical functions of the relative material density are proposed for the elastic modulus, yield strength and plateau stress for FCC packing arrangement of hollow spheres, showing a good agreement with the experimental results obtained in our previous study.

Unconventional phase field simulations of transforming materials with evolving microstructures

Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures. This approach is advantageous in its explicit material symmetry and energy well structure, minimal number of ma- terial coefficients, and easiness in coupling multiple physical processes and order parameters, and has been applied successfully to study the microstructures and macroscopic prop- erties of shape memory alloys, ferroelectrics, ferromagnetic shape memory alloys, and multiferroic magnetoelectric crys- tals and films with increased complexity. In this topical re- view, the formulation of this unconventional phase field approach will be introduced in details, and its applications to various transforming materials will be discussed. Some ex- amples of specific microstructures will also be presented.

Laguerre Simulation and Visualization for Microstructure of Metal Materials

Simulation method was designed to divide Laguerre diagram for right circle group with different weight; out-of-core incremental algorithm for Laguerre diagram was constructed; simulation program development and visualization was done and simulation was realized in user-specified arbitrary area for simulation of metal materials microstructure, which facilitated the practical application and secondary development of Laguerre diagram in the field of material science engineering. Finally, the utilization of a developed software package exemplified the simulation application of microstructure about metal materials and proved its validity.

Monte Carlo simulation of reflection effects of multi-element materials on gamma rays

To study the effects of the gamma reflection of multi-element materials,gamma ray transport models of single-element materials,such as iron and lead,and multielement materials,such as polyethylene and ordinary concrete,were established in this study.Relationships among the albedo factors of the gamma photons and energies and average energy of the reflected gamma rays by material type,material thickness,incident gamma energy,and incidence angle of gamma rays were obtained by Monte Carlo simulation.The results show that the albedo factors of single-element and multi-element materials increase rapidly with an increase in the material thickness.When the thickness of the material increases to a certain value,the albedo factors do not increase further but rather tend to the saturation value.The saturation values for the albedo factors of the gamma photons,and energies and the reflection thickness are related not only to the type of material but also to the incident gamma energy and incidence angle of the gamma rays.At a given incident gamma energy,which is between 0.2 and 2.5 MeV,the smaller the effective atomic number of the multi-element material is,the higher the saturation values of the albedo factors are.The larger the incidence angle of the gamma ray is,the greater the saturation value of the gamma albedo factor,saturation reflection thickness,and average saturation energy of the reflected gamma photons are.

Discrete element simulation of crushable rockfill materials

A discrete element method was used to study the evolution of particle crushing in a rockfill sample subjected to triaxial shear. A simple procedure was developed to generate clusters with arbitrary shapes, which resembled real rockfill particles. A theoretical method was developed to define the failure criterion for an individual particle subjected to an arbitrary set of contact forces. Then, a series of numerical tests of large-scale drained triaxial tests were conducted to simulate the behaviors of the rockfill sample. Finally, we examined the development of micro-characteristics such as particle crushing, contact characteristics, porosity, deformation, movement, and energy dissipation. The simulation results were partially compared with the laboratory experiments, and good agreement was achieved, demonstrating that the particle crushing model proposed can be used to simulate the drained triaxial test ofrockfill materials. Based on a comparison of macro behaviors of the roekfill sample and micro structures of the particles, the microscopic mechanism of the rockfill materials subjected to triaxial shear was determined qualitatively. It is shown that the crushing rate, rather than the number of crushed particles, can be used to reflect the relationship between macro- and micro-mechanical characteristics of rockfill materials. These research results further develop our understanding of the deformation mechanism of rockfill materials.

3-D NUMERICAL SIMULATION OF FRACTURE PROCESSES IN HETEROGENEOUS BRITTLE MATERIALS

By using the lattice model combined with finite element methods andstatistical techniques, a numerical approach is developed to establish mechanical models ofthree-dimensional heterogeneous brittle materials. A special numerical code is introduced, in whicha lattice model and statistical approaches are used to simulate the initial heterogeneity ofmaterial properties. The size of displacement-load step is adap-tively determined so that only fewelements would fail in each load step. When the tensile principal strain in an element exceeds theultimate strain of this element, the element is considered broken and its Young's modulus is set tobe very low. Some important behaviors of heterogeneous brittle materials are indicated using thiscode. Load-displacement curves and figures of three-dimensional fracture patterns are alsonumerically obtained, which are similar to those observed in laboratory tests.

Computer Simulation of Distribution of Reinforced Particles in Functionally Graded Materials Fabricated by Centrifugal Casting

A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced particles during centrifugalcasting of FGM,and the simulation of distribution of reinforced particles and thesolidification process during centrifugal casting is performed with the aid of computergraphics.SiC_p/A356 FGM is fabricated by centrifugal casting.The results of computersimulation of distribution of reinforced particles are in good agreement with experimentalobservations.

RESEARCH ON THE COLLOID MATERIALS FOR STOPE STABILITY SIMULATION

Applying statistics and the orthogonal experiment design method, this paper studies the colloid materials for stope stability simulation and gets some material blending ratios to meet demands of original models to obtain satisfactory reliability.

Simulations of ALT-like explosive magnetic devices for ramp compression of materials by magnetically imploded liners

Revised simulations of ALT-like devices are presented.The results from these simulations closely match those from experiments and demonstrate the capabilities of the devices as applied to ramp compression of metals to pressures of 20 Mbar by imploding liners driven by∼10 MG azimuthal magnetic fields(with currents up to 55 MA).These results can be applied to the design of experiments on isentropic compression of materials.

Note:Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials

The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ψ=0.98, 0.94 and 0.87, and three pore widths H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble.A grid model was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures,the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.

Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation

Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.

Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials

To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes （POSS） materials, the mechanical properties at different temperatures for three POSS polymers with different molecular architectures, polymerlized norbornene POSS homopolymer （PNPOSS, pedant architecture）, γ- （2, 3 glycidoxy） propyl diaminoethane POSS polymer （GPDP, catena architecture） and trimethoxysilylcyelopentyl POSS polymer （ TSCP, cage - cage network architecture） were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the moleculax architectures of the POSS polymers have great influence on the reinforced effects. The effect of the cage-cage network architecture is best, while that of the catena architecture takes second place and the pedant architecture has the least influence comparatively. The reinforced effects of the POSS monomers were examined. The influences of the temperatures on these effects were analyzed also. It may provide some basis for the reasonable applications of the excellent mechanical properties of the organic-inorganic nano-hybrid materials. It may also provide references for exploitation and design of the POSS materials.

Quasimolecular Dynamic Simulation for Bending Fracture of Laminar Composite Materials

Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials

Numerical Simulation and Experimental Characterization of Clay Paste under Loads for Energy Saving in Clay Materials Processing

Requirements for the respect of the environment encourage to reduce the impact of human activity on the nature. Civil engineering answers these requirements by the development of ecological construction materials. This paper deals with the transformation of clay raw materials which enable the processing of environmentally friendly construction materials: in addition to their biodegradability, the alveolar fired clay materials allow energy saving in home heating thanks to their thermal isolation properties. But their manufacturing is a high energy consumption process, in particular during compaction, drying and firing which contribute to the emission of greenhouse gases. The goal of this paper is to study the rheology of clay pastes in order to develop low energy in manufacturing processes. For this purpose, theoretical and experimental approaches were carried out on six clay varieties. In the theoretical approach, a finite element (FE) simulation model has been developed for pressing a non-rigid material predicting deformations and stresses occurring within the clay structure. Experiments have then been carried out to validate the finite element modelling. In this experimental approach, the clay pastes were transformed with water content respecting the Atterberg limits which determine the plasticity of clays. The samples compaction has been carried out under variable loadings in order to determine the suitable low energy consumption loading.

Visualization and simulation of plastic material flow in friction stir welding of 2024 aluminium alloy plates

Thin copper sheets as marker material were embedded into weld path of 2024 aluminium alloy plates and their final position after friction stir welding was examined by metallographic techniques. Referring to the visualized material flow patterns, a three-dimensional model was developed to conduct the numerical simulation of the temperature profile and plastic material flow in friction stir welding. The calculated velocity contour of plastic flow in close proximity of the tool is generally consistent with the visualized results. As the tool rotation speed increases at a constant tool travel speed, the material flow near the pin gets stronger. The predicted shape and size of the weld nugget zone match with the experimentally measured ones.

MatCloud, a high-throughput computational materials infrastructure： Present, future visions, and challenges

MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.

Material driven workability simulation by FEM including 3D processing maps for magnesium alloy

The three-dimensional （3D） processing maps considering strain based on the two-dimensional （2D） processing maps proposed by PRASAD can describe the distribution of the efficiency of power dissipation and flow instability regions at various temperatures, strain rates and strains, which exhibit intrinsic workability related to material itself. Finite element （FE） simulation can obtain the distribution of strain, strain rate, temperature and die filling status, which indicates state-of-stress （SOS） workability decided by die shape and different processing conditions. On the basis of this, a new material driven analysis method for hot deformation was put forward by the combination of FE simulation with 3D processing maps, which can demonstrate material workability of the entire hot deformation process including SOS workability and intrinsic workability. The hot forging process for hard-to-work metal magnesium alloy was studied, and the 3D thermomechanical FE simulation including 3D processing maps of complex hot forging spur bevel gear was first conducted. The hot forging experiments were carried out. The results show that the new method is reasonable and suitable to determine the aoorooriate nrocess narameters.