High Heat Flux Testing of B_4C/Cu and SiC/Cu Functionally Graded Materials Simulated by Laser and Electron Beam

B4C, SiC and C, Cu functionally graded-materials (FGMs) have been developed by plasma spraying and hot pressing. Their high-heat flux properties have been investigated by high energy laser and electron beam for the simulation of plasma disruption process of the future fusion reactors, And a study on eroded products of B4C/Cu FGM under transient thermal load of electron beam was performed. In the experiment, SEM and EDS analysis indicated that B4C and SiC were decomposed, carbon was preferentially evaporated under high thermal load, and a part of Si and Cu were melted, in addition, the splash of melted metal and the particle emission of brittle destruction were also found. Different erosive behaviors of carbon-based materials (CBMs) caused by laser and electron beam were also discussed.

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.

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

Quasi-Phase Equilibrium Prediction of Multi-Element Alloys Based on Machine Learning and Deep Learning

In this study,a phase field model is established to simulate the microstructure formation during the solidification of dendrites by taking the Al-Cu-Mg ternary alloy as an example,and machine learning and deep learning methods are combined with the Kim-Kim-Suzuki(KKS)phase field model to predict the quasi-phase equilibrium.The paper first uses the least squares method to obtain the required data and then applies eight machine learning methods and five deep learning methods to train the quasi-phase equilibrium prediction models.After obtaining different models,this paper compares the reliability of the established models by using the test data and uses two evaluation criteria to analyze the performance of these models.This work find that the performance of the established deep learning models is generally better than that of the machine learning models,and the Multilayer Perceptron(MLP)based quasi-phase equilibrium prediction model achieves the best performance.Meanwhile the Convolutional Neural Network(CNN)based model also achieves competitive results.The experimental results show that the model proposed in this paper can predict the quasi-phase equilibrium of the KKS phase-field model accurately,which proves that it is feasible to combine machine learning and deep learning methods with phase-field model simulation.

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.

Bolt-grouting combined support technology in deep soft rock roadway

Analyzing the mineral composition, mechanical properties and ground stress testing in surrounding rock,the study investigated the failure mechanism of deep soft rock roadway with high stress. The boltgrouting combined support system was proposed to prevent such failures. By means of FLAC3D numerical simulation and similar material simulation, the feasibility of the support design and the effectiveness of support parameters were discussed. According to the monitoring the surface and deep displacement in surrounding rock as well as bolt axial load, this paper analyzed the deformation of surrounding rock and the stress condition of the support structure. The monitor results were used to optimize the proposed support scheme. The results of field monitors demonstrate that the bolt-grouting combined support technology could improve the surround rock strength and bearing capacity of support structure, which controlled the great deformation failure and rheological property effectively in deep soft rock roadway with high stress. As a result, the long term stability and safety are guaranteed.

Experimental research on coal seam similar material proportion and its application

In this paper, the optimization design of the low strength mechanical test and orthogonal test have been analyzed in order to simulate the mechanical properties of thick and extra-thick coal seam accurately in a similar material simulation test. The results show that the specimen can reach a wider range of strength when cement has been used compared to that of gypsum, suggesting that cement is more suitable for making coal seam in similar material simulation tests. The uniaxial compressive strength is more sensitive to cement than coal or sand. The proportion of coal and sand do not play a decisive role in uniaxial compressive strength. The uniaxial compressive strength and specimen density decrease as the mass percent of coal and aggregate–binder ratio rise. There is a positive correlation between uniaxial compressive strength and density. The No. 5 proportion(cement: sand: water: activated carbon: coal = 6:6:7:1.1:79.9)was chosen to be used in the similar material simulation test of steeply dipping and extra-thick coal seam with a density of 0.913 g/cm^3 and an uniaxial compressive strength of 0.076 MPa which are in accordance with the similarity theory. The phenomenon of overburden stratum movement, fracture development and floor pressure relief were obtained during the similar material simulation test by using the proportion.

Similar material simulation of time series system for induced caving of roof in continuous mining under backfill

With the help of similar material simulation test,time series system for induced caving of roof in continuous mining under complex backfill in ore body No.92 of Tongkeng Tin Mine was studied. According to the similarity theory,a two-dimensional similar simulation test-bed was constructed. The stress and displacement that change along with the advance of mining were acquired and analyzed automatically by data system. The processes of continuous mining of ore-block in 5 intervals and artificial induced caving of roof were simulated. The results of the test show that ore body remained as safety roof in thickness of 15 m guarantees the safe advance of stoping work face. Caving of safety roof puts in practice at the first two mining intervals when the third interval of continuous mining is finished,and one interval as the safety distance should be kept all the time between stopping and caving. While mining in the last interval,pre-slotting should be implemented first of all,and the roof of the last two mining intervals is caved simultaneously. Only this kind of time series system can be an efficient and safe way for induced caving of roof in continuous mining.

Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space

Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface(PES)is the philosopher's stone for unraveling the nature of matter via atomistic simulation.This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES.In this work,we develop an accurate PES model for the Al-Cu-Mg system by employing deep potential(DP),a neural network based representation of the PES,and DP generator(DP-GEN),a concurrent-learning scheme that generates a compact set of ab initio data for training.The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties,including formation energy,equilibrium volume,equation of state,interstitial energy,vacancy and surface formation energy,as well as elastic moduli.Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration.

Study on relation between tectonic stress and coal-mining subsidence with similar material simulation

Using a minitype and stress-type test device for similar material simulation of coal-mining subsidence, the relation between tectonic stress and coal-mining subsidence was successfully simulated, furthermore, the test period of similar material simulation was obviously shortened and the test process was more dexterous and convenient. To do simi-lar material simulation with the minitype and stress-type test device was feasible and high-efficient. Bringing two models with the same geological and mining conditions to bear lateral compressive stress and tensile stress respectively and simulating the process of underground mining, the test results indicate that: under the compressive stress, the col-lapse of the coal roof occurs belatedly and the damaged range in cover of coal seam is smaller, therefore the movement and deformation of the cover and its damage to the ground geological environment are not evident; whereas under tensile stress, the situation is contrary to which mentioned above. A conclusion was obtained from the test that the ground environment hazards in coal mining areas were controlled by the regional geo-logical tectonic stress field.

Rock parameters inversion for estimating the maximum heights of two failure zones in overburden strata of a coal seam

In order to enter effective parameters of rock mass in a numerical model,the relationships between mechanical parameters of rock and rock mass were obtained by an inversion method and an orthogonal test,given our measurements of the maximum heights of two failure zones in the Longdong coal mine. Using the maximum heights of the caving zone and the water-conducting fractured zone as test indices the modulus of elasticity,the Poisson ratio,cohesion and tension strength as test factors and different values of reduction enhancement factors as test levels,an orthogonal test was designed to obtain an optimum simulation scheme.From the analysis of different values of reduction enhancement factors which affect the test indices,an optimum factor combination for modification of parameters could be inferred.By using modified parameters in our numerical simulation,the maximum heights of the caving zone and the water-conducting fractured zone in the extensive Xiyi area were determined as 15.06 m and 36.92 m.These values were almost the same as those obtained by similar material simulation（8.5 m and 37.0 m）and empirical prediction（8.4 m and 34.4 m）.These results indicate that the modification of parameters is a rational method.

Simulation of bulk metal forming processes using one-step finite element approach based on deformation theory of plasticity

The bulk metal forming processes were simulated by using a one-step finite element(FE)approach based on deformation theory of plasticity,which enables rapid prediction of final workpiece configurations and stress/strain distributions.This approach was implemented to minimize the approximated plastic potential energy derived from the total plastic work and the equivalent external work in static equilibrium,for incompressibly rigid-plastic materials,by FE calculation based on the extremum work principle.The one-step forward simulations of compression and rolling processes were presented as examples,and the results were compared with those obtained by classical incremental FE simulation to verify the feasibility and validity of the proposed method.

Modeling and Simulation of Equipment Material Inventory Control Based on System Dynamics

The paper discusses how the inventory control of army equipment material runs sytematically under the two-level maintenance system,and establishes the inventory control model based on system dynamics.On the basis of modeling and simulation,the influence of different inventory upper limit on the whole system is studied,and the optimal inventory control mechanism under the model condition is foud.In addition,through the simulation of two replenishment strategies(s,S) and(T,s,S),the advantages and disadvantages and feasibility of each replenishment strategy are analyzed.

Computational studies on magnetism and ferroelectricity

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.

Molecular simulation of interfacial reaction between TiAl alloy melts and different coatings

The effect of coatings(Y_2O_3, Zr O_2 and Al_2O_3) on the interfacial reaction of Ti Al alloys was studied with molecular dynamics. The binding energy of coatings and the diffusion process of oxygen in the melt were simulated, and then the simulation results were compared with the experimental results. The simulation results indicate that for each of the three simulated coatings, inordinate interfacial reactions have occurred between the coating and the melt. The binding energy results show that Y_2O_3 has the best stability and is the most difficult to break down. Zr O_2 has the greatest decomposition energy and is the easiest to break down in the melt. Besides, the molecular dynamics indicate that the diffusion coefficient of the oxygen atom in Al_2O_3 is larger than that in the other two coatings, indicating that oxygen diffusion in Al_2O_3 is the fastest at a given temperature. The experimental results show that the oxygen concentration of the melt with Al_2O_3 coating is the highest, and the oxygen diffusion is of similar magnitude to the simulation values, from which the conclusion can be obtained that the oxygen concentration is significantly influenced by the coating materials.

A dual-axis chewing simulator for in vitro wear test of dental restoration materials

The wear rate of dental restoration materials on fixed, removable, and implant prostheses is important in the maintenance of cuspate form, masticatory efficiency and occlusal stability. Many permanent restoration materials such as composite, amalgam, gold, or porcelain show enough resistance to wear, but the wear rates of newly developed materials are generally unknown. To evaluate the wear rate of these dental materials, in vivo (clinic) and in vitro methods can be used. Since in vivo investigations are expensive, time consuming, and difficult to standardize, various in vitro methods have been developed. The use of a chewing machine is considered the best method, because a variety of wear mechanisms, temperature changes, and chemical effects of food and drink can be simulated simultaneously. This paper describes a dual axis chewing simulator for in vitro wear test of dental restoration materials. It consists of 8 test chambers, two stepper motors and related mechanism, a hot and cool water circle system, and a control unit. In the chambers, samples and antagonists make chewing movements vertically and Albert Ludwigs University, School of dentistry, Freiburg, Germany (Lü XY, Kern M and Strub JR) horizontally driven by the stepper motors so that the gnashing and slippage of two teeth against each other is simulated. A weighted test object is programmed to collide with a sample under precise operator control. The antagonists strike against the samples at various speeds from a slow nudge to snapping. Sample holders are designed for installation of varying samples, from single teeth to complete dentures. Two baths, six valves, and a group of pipes are used for the thermocycling. The machine can simulate various chewing modes in the mouth, including fully programmable thermal water cycling between 5℃ and 60℃ The control unit consists of a computer system with a built in specific program. Important operations such as “Start”, “Zero point”, and “Stop” are carried out by pressing the function keys on the front board of the unit. During the programming process and the simulation, several test modes and relevant test parameters are shown on the monitor. The control unit is connected via a series of interfaces to different controlled parts of the machine, such as the stepper motors and the pumps of cool and warm water.

Computational fluid dynamics simulation of friction stir welding:A comparative study on different frictional boundary conditions

Numerical simulation based on computational fluid dynamics （CFD） is a useful approach for quantitatively investigating the underlying thermal-mechanical conditions during FSW, such as temperature field and material deformation field. One of the critical issues in CFD simulation of FSW is the use of the frictional boundary condition, which represents the friction between the welding tool and the workpiece in the numerical models. In this study, three-dimensional numerical simulation is conducted to analyze the heat transfer and plastic deformation behaviors during the FSW of AA2024. For comparison purposes, both the boundary velocity （BV） models and the boundary shear stress （BSS） models are employed in order to assess their performances in predicting the temperature and material deformation in FSW. It is interesting to note that different boundary conditions yield similar predictions on temperature, but quite different predictions on material deformation. The numerical predictions are compared with the experimental results. The predicted deformation zone geometry by the BSS model is consistent with the experimental results while there is large difference between the predictions by the BV models and the experimental measurements. The fact that the BSS model yields more reasonable predictions on the deformation zone geometry is attributed to its capacity to automatically adjust the contact state at the tool/workpiece interface. Based on the favorable predictions on both the temperature field and the material deformation field, the BSS model is suggested to have a better performance in numerical simulation of FSW than the BV model.

Numerical analysis of enhanced mixing in a Gallay tote blender

The mixing performance of a multi-bladed baffle inserted into a traditional Gallay tote blender is explored by graphic processing unit-based discrete element method software. The mixing patterns and rates are investigated for a binary mixture, represented by two different colors, under several loading profiles. The baffle effectively enhances the convective mixing both in the axial and radial directions, because of the disturbance it causes to the initial flowing layer and solid-body zone, compared with a blender without a baffle. The axial mixing rate is affected by the gap between the baffle and the wall on the left and right sides, and an optimal blade length corresponds to the maximum mixing rate. However, the radial mixing rate increases with the blade length almost monotonically.

An unconventional phase field modeling of domains formation and evolution in tetragonal ferroelectrics

Based on characteristic functions of variants, we developed an unconventional phase field modeling for investigating domains formation and evolution in tetragonal ferroelectrics. In order to develop this computational approach, we constructed the anisotropy energy of tetragonal variants, which is used instead of Landau-Devonshire potential in the conventional phase field method, resulting in that much fewer parameters are needed for simulations. This approach is advantageous in simulations of emerging ferroelectric materials. We employ it to study the formation and evolution of domains in tetragonal barium titanate single crystal, as well as the nonlinear behaviors under cyclical stress and electric field loading. A multi-rank laminated ferroelectric domain pattern, 90° domain switching accompanied by polarization rotation, and 180° domain switching accompanied by move of domain wall are predicted. It is found that the speed of 90° domain switching is slower than that of 180° domain switching, due to both polarization and transformation strain changed in 90° domain switching. It also suggests that large strain actuation can be generated in single crystal ferroelectrics via combined electromechanical loading inducing 90° domain switching. The good agreement between simulation results and experimental measurements is observed.