Atomic simulation for influence of helium atom on movement of edge dislocation in nickel

The molecular dynamics （MD） simulation and the modified analytical embedded-atom method （MAEAM） were used to study the influence of a He atom on the movement of the（a/2）？110？{111} edge dislocation in Ni. First, the calculated Burgers vector distribution shows that the equilibrium dissociation distance （Ded） and the stacking fault energy （Esf） between two partial edge dislocations are about 25.95 ？ and 108 mJ/m2, respectively. Then, the obtained formation energies （Ef） of a He atom at some different sites demonstrate that the He atom is attracted and repelled in the tension and compression regions, respectively. And the He？dislocation interaction reveals that an interstitial He atom plays a more significant role in the dislocation movement than a substitutional He atom. Finally, it is found that the movement of an interstitial He atom is apparent as the first partial dislocation bypasses and the edge dislocation offers fast-diffusion path for the migration of a He atom.

Dislocation Model and Morphology Simulation of bcc<->fcc Martensitic Transformation

By using molecular dynamics computer simulation at atomic level, the effects of single dislocation and dipole dislocations on nucleation and growth of martensitic transformation have been studied. It was found that only the location of tension or compression stress fields of the dislocations are favorable for martensite nucleation in NiAl alloy and the dislocations can move to accommodate partly the transformation strain during the nucleation and growth of martensite. Combined with the molecular dynamics simulation, a two dimensional simulation for martensite morphology based on a dislocation model has been performed. Many factors related to martensitic transformation were considered, such as supercooling, interface energy, shear strain, normal strain and hydrostatic pressure. Different morphologies of martensites, similar to lath, lenticular, thin plate, couple-plate and lenticular couple-plate martensites observed in Fe-C and Fe-Ni-C alloys, were obtained.

MOLECULAR DYNAMICS SIMULATION OF THE ROLE OF DISLOCATIONS IN MICROCRACK HEALING

The molecular dynamics method is used to simulate microcrack healing during heating or/and under compressive stress.A centre microcrack in Cu crystal would be sealed under compressive stress or by heating.The role of com- pressive stress and heating in crack healing was additive.During microcrack healing, dislocation generation and motion occurred.When there were pre-existing disloca- tions around the microcrack,the critical temperature or compressive stress necessary for microcrack healing would decrease,and,the higher the number of dislocations, the lower the critical temperature or compressive stress.The critical temperature necessary for microcrack healing depended upon the orientation of the crack plane. For example,the critical temperature for the crack along the(001)plane was the lowest,i.e.770K.

CYCLIC HARDENING BEHAVIOR OF POLYCRYSTALS WITH PENETRABLE GRAIN BOUNDARIES:TWO-DIMENSIONAL DISCRETE DISLOCATION DYNAMICS SIMULATION

A two-dimensional discrete dislocation dynamics （DDD） technology by Giessen and Needleman （1995）, which has been extended by integrating a dislocation-grain boundary interaction model, is used to computationally analyze the micro-cyclic plastic response of polycrystals containing micron-sized grains, with special attentions to significant influence of dislocationpenetrable grain boundaries （GBs） on the micro-plastic cyclic responses of polycrystals and underlying dislocation mechanism. Toward this end, a typical polycrystalline rectangular specimen under simple tension-compression loading is considered. Results show that, with the increase of cycle accumulative strain, continual dislocation accumulation and enhanced dislocation-dislocation interactions induce the cyclic hardening behavior; however, when a dynamic balance among dislocation nucleation, penetration through GB and dislocation annihilation is approximately established, cyclic stress gradually tends to saturate. In addition, other factors, including the grain size, cyclic strain amplitude and its history, also have considerable influences on the cyclic hardening and saturation.

Molecular Dynamics Simulation and Experimental Proof of Hydrogen-enhanced Dislocation Emission in Nickel

A quasi three dimensions molecular dynamic method was used to simulate the effect of hydrogen on dislocation emission and crack propagation in nickel. In situ observation in a transmission electron microscope (TEM) was used to confirm the simulation results. The simulation result indicated that hydrogen solubilized in nickel decreased the critical stress intensity for the dislocation emission, i.e., hydrogen enhanced dislocation emission. In situ observation in TEM showed that hydrogen enhanced dislocation emission and motion before the initiation of hydrogen-induced crack.

Availability-based simulation and optimization modeling framework for open-pit mine truck allocation under dynamic constraints

We present a novel system productivity simulation and optimization modeling framework in which equipment availability is a variable in the expected productivity function of the system. The framework is used for allocating trucks by route according to their operating performances in a truck-shovel system of an open-pit mine, so as to maximize the overall productivity of the fleet. We implement the framework in an originally designed and specifically developed simulator-optimizer software tool. We make an application on a real open-pit mine case study taking into account the stochasticity of the equipment behavior and environment. The total system production values obtained with and without considering the equipment reliability, availability and maintainability (RAM) characteristics are compared. We show that by taking into account the truck and shovel RAM aspects, we can maximize the total production of the system and obtain specific information on the production availability and productivity of its components.

A METHOD OF INITIAL VORTEX RELOCATION AND NUMERICAL SIMULATION EXPERIMENTS ON TROPICAL CYCLONE TRACK

Using the technique of smooth filtering and cylindrical filtering,the initial vortex circulation and large-scale environmental field were separated from the background field.Then the separated initial vortex circulation was translated and reinserted in the location where it was observed.This led to the determination of a method of initial vortex relocation.For seven tropical cyclones at 23 points of measurement time in the years of 2006 and 2007,two schemes,either directly adding a tropical cyclone bogus model in the background or adding it after the relocation of the initial vortex in the background field,were employed.Simulation experiments were compared.The results showed that the mean errors of the simulated tropical cyclone tracks at 24 and 48 hours were both smaller with the scheme of adding tropical cyclone bogus model after the relocation of the initial vortex in the background field.The relocation method of the initial vortex decreases the error caused by the deviation of the initial tropical cyclone location in tropical cyclone models.The relocation method is conducive to improving the track forecast of tropical cyclone models and has a good perspective for operational application.

Non-equilibrium atomic simulation for Frenkel-Kontorova model with moving dislocation at finite temperature

We apply the heat jet approach to realize atomic simulations at finite temperature for a Frenkel–Kontorova chain with moving dislocation. This approach accurately and efficiently controls the system temperature by injecting thermal fluctuations into the system from its boundaries, without modifying the governing equations for the interior domain. This guarantees the dislocation propagating in the atomic chain without nonphysical damping or deformation. In contrast to the non-equilibrium Nosé–Hoover heat bath, the heat jet approach efficiently suppresses boundary reflections while the moving dislocation and interior waves pass across the boundary. The system automatically returns back to the equilibrium state after all non-thermal motions pass away. We further apply this approach to study the impact of periodic potential and temperature field on the velocity of moving dislocation.

Simulation of Cefoselis hydrochloride adsorption on macroporous resin in a fixed-bed column using orthogonal collocation

Adsorption operation is of great importance for separation and purification of semi-synthetic cephalosporin compounds in pharmaceutical industry. The adsorption dynamics of Cefoselis hydrochloride(CFH) on XR 920 C adsorbent in fixed bed was predicted by the model of modified film-pore diffusion(MFPD). The intraparticle diffusion equation and mass balance equation in fixed bed are discretized into two ordinary differential equations(ODEs) using the method of orthogonal collocation which largely improves the calculation accuracy. The MFPD model parameters including the pore diffusion coefficient(Dp), external mass-transfer coefficient(kf), and the axial dispersion(DL) were estimated. The kfvalue was calculated by the Carberry equation, in which the effective diffusion coefficient Dewas fitted based on Crank Model through experimental data. Moreover, three key operating parameters(i.e., initial adsorbate concentration; flow rate of import feed, and bed height of adsorbent) and the corresponded breakthrough curves were systematically studied and optimized. Therefore,this research not only provides valuable experimental data, but also a successfully mathematical model for designing the continuous chromatographic adsorption process of CFH.

COMPUTER SIMULATION OF DISLOCATION CORES IN B2 NIAL INTERMETALLICS

Using embedded atom method and molecular static relaxation method, the core structure of <100>, <110> edge dislocations, <100> screw dislocation, the interaction between point defects and <100> edge dislocation in NiAl intermetallics were investigated. The results show that <100>edge dislocation expands along and orientation on the (001) slip plane. The core structure of <100> edge dislocation on (001) plane is like a 'butterfly', while it is very compact when it lies on {110} slip plane. So NiAl will have a <100>{110} slip system in stead of <100>{100} slip system, as experiments showed. <110> edge dislocation has a more expanded core structure and the atoms of dislocation core distort more heavily. None dislocation dissociation was found in the studied dislocations. The outlines of dislocation core structures change very little after a row of point defects are introduced in them, which can be explained by point defects' little effects on the stress field around dislocation core. The results also show that it is hard to change dislocation core structure by decreasing alloy order using the method of introducing limited point defects into the alloy.

Solution and simulation algorithm of microseismic events location to three-dimensional model by comprehensive location method based on Matlab

The essential for microseismic monitoring is fast and accurate calculation of seismic wave source location. The precision of most traditional microseismic monitoring processes of mines, using TDOA location method in two-dimensional space to position the microseismic events, as well as the accuracy of positioning microseismic events, may be reduced by the two-dimensional model and simple method, and ill-conditioned equations produced by TDOA location method will increase the positioning error. This article, based on inversion theory, studies the mathematical model of TDOA location method, polariza- tion analysis location method, and comprehensive difference location method of adding angle factor in the traditional TDOA location method. The feasibility of three methods is verified by numerical simulation and analysis of the positioning error of them. The results show that the comprehensive location method of adding angle difference has strong positioning stability and high positioning accuracy, and it may reduce the impact effectively about ill-conditioned equations to positioning results. Comprehensive location method with the data of actual measure may get better positioning results.

Atomistic Simulation of Interaction between Grain Boundary and Dislocations in Ni_3Al

The embedded atom type potentials and static relaxation method combined with a steepest decent computational technique have been used to simulate the interaction between the grain boundary (GB) and dislocations in Ni_3Al alloys.The focus has been placed on the energy feature of the interaction,the distortion of GB structural units,and the dislocation core structure near the GB.Im- plication has also been made on the results for the understanding of the mechanism responsible for B-enhanced ductility.

MOLECULAR STATIC SIMULATION OF ENERGY FEATURESOF INTERACTION BETWEEN GRAIN BOUNDARYAND DISLOCATIONS IN Ni＿3Al ALLOY

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CAS-based Water Resources Optimal Allocation and Dynamic Simulation for Sewage Irrigation Area

Based on the theory of complex adaptive system(CAS),the optimal allocation model of water resources in sewage irrigation areas was established,which provided new ideas and application value for the rational utilization of agricultural production and waste water resources.The results demonstrated that the difference of crop energy capture mainly depended on the development stage.Waste water with a certain concentration was able to promote crop growth,while excessive concentration inhibited crop growth.The correlation between water absorption rate and leaf area index was close(R=0.9498,p<0.01).The amount of bad seeds increased at a speed of 34.7·d^-1,when system irrigated randomly in the seedling stage,while it tended to remain stable at a speed of 0.3·d^-1 after plants entering the mature stage which impacted the total yields of crops.

Simulation Study on Translocation of Confined Chain Through Interacting Nanopore

The translocation of a confined polymer chain through an interacting nanopore has been studied using two-dimensional bond fluctuation model with Monte Carlo dynamics. For different pore-polymer interaction, the average escaping time （Tesc） of the polymer chain through the nanopore, increases roughly linearly with the chain length and the nanopore length~ respectively. However~ the large repulsive and attractive pore-polymer interaction adds the difficulty of the monomers of the chain entering and leaving the nanopore, respectively, leading to the nonmonotonical dependence of （Tesc） on the pore-polymer interaction. The detailed translocation dynamics of the chain through the interacting nanopore is inves- tigated too.

Molecular dynamics simulation on the effect of dislocation structures on the retention and distribution of helium ions implanted into silicon

To investigate the effect of dislocation structures on the initial formation stage of helium bubbles, molecular dynamics(MD) simulations were used in this study. The retention rate and distribution of helium ions with 2 ke V energy implanted into silicon with dislocation structures were studied via MD simulation. Results show that the dislocation structures and their positions in the sample affect the helium ion retention rate. The analysis on the three-dimensional distribution of helium ions show that the implanted helium ions tend to accumulate near the dislocation structures. Raman spectroscopy results show that the silicon substrate surface after helium ion implantation displayed tensile stress as indicated by the blue shift of Raman peaks.

Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel

The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.

ATOMISTIC/CONTINUUM SIMULATION OF INTERFACIAL FRACTURE PART Ⅱ:ATOMISTIC/DISLOCATION/CONTINUUM SIMULATION

Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper.The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discrete dislocations. Atomistic dislocations nucleate from the crack tip and move to the continuum layer where they glide according to the dislocation dynamics curve.An atoms/continuum overlapping belt is devised to facilitate the transition between the two scales.The continuum constraint on the atomic assembly is imposed through the mechanics at- mosphere along the overlapping belt.Transmissions of mechanics parameters such as displacements,stresses,masses and momenta across the belt are realized.The present model allows us to explore interfacial fracture processes under different mode mixity.The effect of atomistic zigzag interface on the fracture process is revealed:it hinders dislocation emission from the crack tip,especially under high mode mixity.

Simulation of distributed optical fiber disturbance detection system based on Sagnac/Mach-Zehnder interferometer and cross-correlation location

A distributed optical fiber disturbance detection system consisted of a Sagnac interferometer and a Mach-Zehnder interferometer is demonstrated. Two interferometers outputs are connected to an electric band-pass filter via a detector respectively. The central frequencies of the two filters are selected adaptively according to the disturbance frequency. The disturbance frequency is obtained by either frequency spectrum of the two interferometers outputs. An alarm is given out only when the Sagnac interferometer output is changed. A disturbance position is determined by calculating a time difference with a cross-correlation method between the filter output connected to the Sagnac interferometer and derivative of the filter output connected to the Mach-Zehnder interferometer. The frequency spectrum, derivative and cross-correlation are obtained by a signal processing system. Theory analysis and simulation results are presented. They show that the system structure and location method are effective, accurate, and immune to environmental variations.

Simulation of grain boundary effect on characteristics of ZnO thin film transistor by considering the location and orientation of grain boundary

The grain boundaries （GBs） have a strong effect on the electric properties of ZnO thin film transistors （TFTs）. A novel grain boundary model was developed to analyse the effect. The model was characterized with different angles between the orientation of the grain boundary and the channel direction. The potential barriers formed by the grain boundaries increase with the increase of the grain boundary angle, so the degradation of the transistor characteristics increases. When a grain boundary is close to the drain edge, the potential barrier height reduces, so the electric properties were improved.