Effect of element Re on the grain boundary cohesion of α-Fe

The effect of Re segregation on the α-Fe ∑5 [001] （010） grain boundary （GB） is investigated by using a software called DMol and discrete variational method （DVM）. Based on the Rice Wang model, the calculated segregation energy and defect formation energy show that Re is a strong cohesive enhancer. We also calculated the interatomic energy （IE） and bond order （BO） of several atomic pairs to investigate the mechanism of the cohesive effect of Re microscopically and locally. The results show that IEs of atomic pairs formed by those atoms which cross the plane of GB are strengthened due to the segregation of Re, while the BOs of the corresponding pairs are slightly decreased. This discrepancy demonstrates that IE which contains the Hamiltoniaa of interaction between atoms is a good quantity to describe the bonding strength. The analysis suggests that the electronic effect between atomic pair which comes directly from Hamiltonian is the key factor, The charge density is also presented, and the result indicates that the bonding strength between the Fe atoms on the GB is enhanced due to the segregation of Re, which is consistent with the analysis of IE.     

Effect of nickel segregation on CuΣ9 grain boundary undergone shear deformations

Impurity segregation at grain boundary(GB) can significantly affect the mechanical behaviors of polycrystalline metal. The effect of nickel impurity segregated at Cu GB on the deformation mechanism relating to loading direction is comprehensively studied by atomic simulation. The atomic structures and shear responses of Cu Σ9(114) 110 and Σ9(221) 110 symmetrical tilt grain boundary with different quantities of nickel segregation are analyzed. The results show that multiple accommodative evolutions involving GB gliding, GB shear-coupling migration, and dislocation gliding can be at play, where for the 2ˉ21ˉ shear of Σ9(114) 110 the segregated GBs tend to maintain their initial configurations and a segregated GB with a higher impurity concentration is more inclined to be a dislocation emission source while maintaining the high mechanical strength undergone plastic deformation for the 11ˉ4ˉ shear of Σ9(221) 110. It is found that the nickel segregated GB exerts a cohesion enhancement effect on Cu under deformation: strong nickel segregation increases the work of separation of GB, which is proved by the first-principles calculations.     

Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary:From perspectives of stress and energy

In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary(GB). According to "energy", the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB(164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds.     

Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

We investigate the segregation behavior of alloying atoms （Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti） near Z3 （ 111 ） [1]-0] tilt symmetric grain boundary （GB） in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom＇s metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.     

Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study

The effects of helium （He） on the sliding and mechanical properties of a vanadium （V） E5（310）/[001] grain boundary （GB） have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m^2, 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.     

Grain boundary segregation and relaxation in nano-grained polycrystalline alloys

The present study carries out systematic thermodynamics analysis of Grain Boundary(GB)segregation and relaxation in NanoGrained(NG)polycrystalline alloys.GB segregation and relaxation is an internal process towards thermodynamic equilibrium,which occurs naturally in NG alloys without any applied loads,causes deformation and generates internal stresses.The analysis comprehensively investigates the multiple coupling effects among chemical concentrations and mechanical stresses in GBs and grains.A hybrid approach of eigenstress and eigenstrain is developed herein to solve the multiple coupling problem.The analysis results indicate that the GB stress and grain stress induced by GB segregation and relaxation can be extremely high in NG alloys,reaching the GPa level,which play an important role in the thermal stability of NG alloys,especially via the coupling terms between stress and concentration.The present theoretic analysis proposes a novel criterion of thermal stability for NG alloys,which is determined by the difference in molar free energy between a NG alloy and its reference single crystal with the same nominal chemical composition.If the difference at a temperature is negative or zero,the NG alloy is thermal stable at that temperature,otherwise unstable.     

The production of slow particles in 16O－Em interactions at 4.5 A GeV/c

A sample of 1233 events is used to study the general characteristics of {}^{16}O－Em interactions at 4.5 A GeV/c. Multiplicity and angular distributions of slow particles and correlations among them are discussed. The present data are compared with the corresponding results from the interactions of other projectiles at the same energy and also the same projectile at different energies. The results indicate that black particle production is independent of the energy and mass of the projectile, but for grey particles it is dependent on the mass of projectile.     

Non—equilibrium extrapolation method for velocity and pressure boundary conditions in the lattice Boltzmann method

In this paper, we propose a new approach to implementing boundary conditions in the lattice Boltzmann method (LBM). The basic idea is to decompose the distribution function at the boundary node into its equilibrium and non-equilibrium parts, and then to approximate the non-equilibrium part with a first-order extrapolation of the non-equilibrium part of the distribution at the neighbouring fluid node. Schemes for velocity and pressure boundary conditions are constructed based on this method. The resulting schemes are of second-order accuracy. Numerical tests show that the numerical solutions of the LBM together with the present boundary schemes are in excellent agreement with the analytical solutions. Second-order convergence is also verified from the results. It is also found that the numerical stability of the present schemes is much better than that of the original extrapolation schemes proposed by Chen et al. (1996 Phys. Fluids 8 2527).     

A molecular dynamics simulation of segregation behaviours of horizontally vibrated binary granular mixture

This paper performs the two-dimensional, soft-sphere molecular dynamics simulations to study the granular segregation in a binary granular mixture with the same size but different density in the container with the sawtooth base under horizontal vibration. The segregation phase diagram is presented in the acceleration-frequency space. When the acceleration is high enough to result in relative motions of the particles, the system can be in various states (mixed state, vertical and horizontal segregation state), which depend on both acceleration and frequency. Due to the sawtooth base there is stratified flow effect besides density effect. The density effect raises the light particles. The stratified flow drives the particles in the upper levels to the right and the particles in the lower particles to the left, those fact results in the appearance of the left segregation state. The left segregation state can be changed to the right segregation by changing the shape of the sawtooth. As the vibration frequency increases, the stratified flow effect becomes weaker and weaker, so at high vibration frequencies the vertical segregation state appears instead of the left segregation state.     

Φ Meson Production in Heavy Ion Collisions at RHIC

We present Φ meson production in Cu+Cu and Au+Au collisions measured by the STAR experiment at RHIC.The hadronic decay mode Φ→K~+K~- is used in the analysis.The yields for Φ meson in Cu+Cu and Au+Au collisions at a given beam energy are scaled by the number of participant.The N_(part) normalized Φ meson yields in heavy ion collisions over those from p+p collisions are larger than 1 and increase with collision energy.These results suggest that the source of enhancement of strange hadrons is related to the formation of a dense medium in high energy heavy ion collisions and can not be only due to canonical suppression of their production in smaller systems.We also present STAR results on the Φ meson elliptic flow υ_2 from 2~(1/SNN)=200 GeV Cu+Cu at RHIC.The elliptic flow in Cu+Cu system that has the similar relative magnitude and qualitative features as that in Au+Au system.The observations imply the hot and dense matter with partonic collectivity has been formed in heavy ion collisions at RHIC.However,eccentrality normalized υ_2,υ_2/(n_qε_(part)) is lower for Cu+Cu than for Au+Au collisions at 200 GeV.So this might indicate thermalization has not been reached in 200 GeV Cu+Cu collisions.     

Effects of tilt interface boundary on mechanical properties of Cu/Ni nanoscale metallic multilayer composites

The effect of tilt interfaces and layer thickness of Cu/Ni multilayer nanowires on the deformation mechanism are investigated by molecular dynamics simulations. The results indicate that the plasticity of the sample with a 45° tilt angle is much better than the others. The yield stress is found to decrease with increasing the tilt angle and it reaches its lowest value at 33°. Then as the tilt angle continues to increase, the yield strength increases. Furthermore, the studies show that with the decrease of layer thickness, the yield strength gradually decreases. The study also reveals that these different deformation behaviors are associated with the glide of dislocation.     

Cavitation Simulation with Consideration of the Viscous Effect at Large Liquid Temperature Variation

The phase change due to cavitation is not only driven by the pressure difference between the local pressure and vapor saturated pressure, but also affected by the physical property changes in the case of large liquid temperature variation. The present work simulates cavitation with consideration of the viscous effect as well as the local variation of vapor saturated pressure, density, etc. A new cavitation model is developed based on the bubble dynamics, and is applied to analyze the eavitating flow around an NACA0015 hydrofoil at different liquid temperatures from 25℃ to 150℃. The results by the proposed model, such as the pressure distribution along the hydrofoil wall surface, vapor volume fraction, and source term of the mass transfer rate due to cavitation, are compared with the available experimental data and the numerical results by an existing thermodynamic model. It is noted that the numerical results by the proposed cavitation model have a slight discrepancy from the experimental results at room temperature, and the accuracy is better than the existing thermodynamic cavitation model. Thus the proposed cavitation model is acceptable for the simulation of cavitating flows at different liquid temperatures.     

Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties(Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity.The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10~(-3) at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.     

Stabilization of η-Cu6Sn5 Intermetallic Compound by Zn Addition： First-Principles Investigation

The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η＇ phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6 （Sn,Zn）5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structurM stabilization to the relatively strong Zn Cu and Zn Sn bonding in the η-Cu6 （Sn,Zn）5.     

Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe–Cu–Ni ternary alloys by molecular dynamics simulation

In the present work, the effects of Ni atoms and vacancy concentrations(0.1%, 0.5%, 1.0%) on the formation process of Cu solute clusters are investigated for Fe–1.24%Cu–0.62%Ni alloys by molecular dynamics(MD) simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%,thereby explaining the embrittlement for reactor pressure vessel(RPV) steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.     

Numerical investigation of the casing treatment mechanism with a single circumferential groove

The paper investigates the effect of a single circumferential groove casing treatment(CGCT) on a transonic compressor rotor numerically.In particular,the effect of the groove at different axial locations on the flow field is studied in detail and stall margin improvement is also discussed.The present results show that the groove close to the leading edge plays a crucial role in stabilizing the near stall flow structures and,hence,improves the stall margin.The groove at the mid-chord-section of the blade can help exchange and transfer momentums between different directions,and suppress the flow unsteadiness,leading to increased efficiency in rotor performance and extended operation range.The groove located near the blade trailing edge has limited effects on stall margin improvement and may cause additional penalty in efficiency.Through comparison with the recent work on CGCT,some common flow physics can be observed.     

Application of dual reciprocity boundary element method for prediction of acoustic characteristics of ducts and silencers with three-dimensional potential flow

The Dual Reciprocity Boundary Element Method （DRBEM） is applied to predict the acoustic characteristics of ducts and silencers with three-dimensional potential flow, and the basic principle and numerical procedure of the proposed method are introduced. Compared to the Conventional Boundary Element Method （CBEM）, the DRBEM takes into account the second order terms of flow Mach number in the acoustic governing equation, which is suitable for the situations with higher Mach number subsonic flow. The four-pole parameters of a duct and a varying cross-sectional area expansion chamber are predicted with the DRBEM, and the predictions are compared with the one-dimensional analytical solutions and the CBEM results. The comparisons demonstrated that the present method is valid. Transmission loss of silencers with different structures was also calculated with the DRBEM. The results showed that the influence of the three-dimensional flow on the acoustic characteristics of silencers with complex structures is not negligible.     

Vertical profiles of aerodynamic size distribution for airborne particles over Yangtze River Delta

Based on the aircraft observations in the summer of 2003, we have studied the aerodynamic size distributions of airborne particles at altitudes ranging from 400 m to 2800 m over the central and southern areas of Jiangsu province located in Yangtse River Delta of China. The sizes of airborne particles are measured to be in a range of 0.47- 30 μm with 57 channels, and their number concentrations, surface area concentrations and mass concentrations are also measured. The results show that the concentrations of airborne particles are very low above an altitude of 2000 m and the size distributions present a specific multi-peak mode by using insufficient samples. Below 1000 m, however, the concentrations of particles increase obviously, and their size distribution is similar to that at the ground level. The study also indicates that the concentrations, size distributions and median diameters of airborne particles above and below the boundary layer are very different, displaying different pollution features. Meanwhile, the results also show that the pollution level of airborne particles has a descending tendency with altitude increasing.     

Photoproduction of the $\Theta^+$ and its vector and axial-vector structure

We present recent investigations on the vector and axial-vector transitions of the baryon antidecuplet within the framework of the self-consistent SU（3） chiral quark-soliton model, taking into account the 1/No rotational and linear mscorrections. The main contribution to the electric-like transition form factor comes from the wave-function corrections. This is a consequence of the generalized Ademollo-Gatto theorem. It is also found that in general the leading-order contributions are almost canceled by the rotational 1/No corrections. The results are summarized as follows： the vector and tensor K＇NO coupling constants, gK＊N= 0.74--0.87 and fk＊N =0.53--1.16, respectively, and F→KN = 0.71 MeV, based on the result of the KN coupling constant gKne =0.83. We also show the differential cross sections and beam asymmetries, based on the present results. We also discuss the connection of present results with the original work by Diakonov, Petrov, and Polyakov.     

Deformation study of bicrystalline and nano-polycrystalline structures using phase field crystal method

Deformation behaviors of bicrystalline and nano-polycrystalline structures of various tilt angles and inclination angles in two dimensions are investigated in detail using a two-mode phase field crystal model.The interaction between grain boundary(GB)and dislocation is also examined in bicrystals and nano-polycrystals that both contain asymmetric and symmetric tilt GBs,with energy analysis being carried out to analyze these processes.During deformation simulations,we assume the volume of each simulation cell at every time step is coincident with that of the initial state just before deformation.Our simulation results show that the behaviors of symmetric and asymmetric GBs in bicrystals and nano-polycrystals differ from each other depending on tilt angle and inclination angle.A new dislocation emission mechanism of interest is observed in bicrystals which contain low angle symmetric tilt GBs.Low angle GB has a higher mobility relative to high angle GB in both bicrystalline and nano-polycrystalline structures,as does asymmetric GB to symmetric GB.The generation,motion,pileup and annihilation of dislocations,grain rotation and grain coalescence are observed,which is consistent with the simulation results obtained by molecular dynamics.These simulation results can provide strong guidelines for experimentation.