An extensive investigation on the Fe-Ti-Y system was performed via experimental measurement and thermodynamic calculation. The Fe-Ti-Y ternary couples at 1 273 K were prepared with a desire to provide accurate phase relationships needed for the refinement of this ternary phase diagram. And a tentative isothermal section of Fe-Ti-Y at 1 273 K was built based on the experimental information. In the thermodynamic modeling, the thermodynamic parameters for the Ti-Y binary system and the ternary phase in the Fe-Ti-Y system were evaluated. Those for the Fe-Ti and Fe-Y systems from literature were slightly modified for the compatibility. The isothermal sections of Fe-Ti-Y ternary system at 873 K and 1 273 K were calculated. The ternary compound Fe₁₁TiY and Fe₂(Ti, Y) solid solution formed from Fe₂Ti and Fe₂Y are detected, which is in good agreement with the literature information.

Within the framework of density functional theory, crystal structure parameters, physical properties, electronic structures and thermal stability of Mg₂CoH₅ complex hydride are comprehensively investigated. The optimized structural parameters including lattice constants, atomic positions and bond lengths are well close to the experimental data determined from X-ray and neutron powder diffraction. A detailed study on the energy band, density of states (DOS) and charge density distribution shows the orbital hybridization and bonding characteristics of the complex hydride. It is found that Mg₂CoH₅ is a semiconductor with a pseudo-gap of about 1.638 1 eV, and there is a mixed ionic-covalent bonding between Co and H in CoH₅ complexes embedded in the matrix Mg²⁺ cations. The calculated formation enthalpy of Mg₂CoH₅ is in good agreement with the experimentally determined value.

A modified analytic embedded-atom model(MAEAM) was applied to investigate surface premelting and melting behaviors of Nb(111) plane by molecular dynamics(MD) simulations. First the relaxation of surface interface space at 300 K was studied. Then a number N of the disordered atoms per unit area was determined at the given temperatures to investigate the surface premelting and melting evolution. The obtained results indicated that the premelting phenomena occurred at about 1 100 K and a liquid-like layer emerged on (111) plane simultaneously. As temperature increased up to 2 200 K, the number N grew logarithmically for short-range metallic interactions. Upon 2 350 K surface melting generated originally and the number N increased exponentially with the incremental temperature.

Based on the process experiments, micrography analysis was dedicated to advancing the understanding of plastic flow of the metal in backward ball spinning of thin-walled tubular part with longitudinal inner ribs. Micrography analysis reveals that severe plastic deformation leads to grain refinement, grain orientation and grain flow line of the spun part. Based on rigid-plastic finite element method, DEFORME3D finite element code was used to simulate and analyze multi-pass backward ball spinning of thin-walled tubular part with longitudinal inner ribs. Finite element simulation results involve the distributions of the strain, the shape variation of the inner ribs as well as the prediction of the spinning loading.

Quasicontinuum simulations were performed to study the processes of incipient plastic deformation on three FCC metals (Ag, Ni and Pd) under the action of a rigid indenter. Four widths (9.3, 18.6, 27.9 and 37.2 Å) of the indenters were modelled for each metal specimen. A series of load—displacement responses and the strain energy versus displacement responses of the indenter were presented. It is shown that the abrupt drop of the load in the load—displacement response is triggered by the nucleation of dislocations in the metals. The critical load of each metal specimen increases with the increase of the indenter width, while the hardness of the metal specimen decreases as the indenter width increases. Furthermore, the microscopic mechanism of deformation in the films was analyzed. Two dislocations are nucleated respectively beneath the right and left sides of the indenter. Each dislocation successively decomposes into two Shockley partial dislocations after the first nucleation process. The distances between the two partial dislocations are equal for both sides of the indenter, which are in agreement with the theoretical values.

An Arbitrary Lagrangian-Eulerian(ALE) method was employed to simulate the sheet metal extrusion process, aiming at avoiding mesh distortion and improving the computational accuracy. The method was implemented based on MSC/MARC by using a fractional step method, i.e. a Lagrangian step followed by an Euler step. The Lagrangian step was a pure updated Lagrangian calculation and the Euler step was performed using mesh smoothing and remapping scheme. Due to the extreme distortion of deformation domain, it was almost impossible to complete the whole simulation with only one mesh topology. Therefore, global remeshing combined with the ALE method was used in the simulation work. Based on the numerical model of the process, some deformation features of the sheet metal extrusion process, such as distribution of localized equivalent plastic strain, and shrinkage cavity, were revealed. Furthermore, the differences between conventional extrusion and sheet metal extrusion process were also analyzed.

The coexistent phenomenon of deformed and transformed adiabatic shear bands(ASBs) of ductile metal was analyzed using the JOHNSON-COOK model and gradient-dependent plasticity(GDP). The effects of melting point, density, heat capacity and work to heat conversion factor were investigated. Higher work to heat conversion factor, lower density, lower heat capacity and higher melting point lead to wider transformed ASB and higher local plastic shear deformation between deformed and transformed ASBs. Higher work to heat conversion factor, lower density, lower heat capacity and lower melting point cause higher local plastic shear deformation in the deformed ASB. Three reasons for the scatter in experimental data on the ASB width were pointed out and the advantages of the work were discussed. If the transformed ASB width is used to back-calculate the internal length parameter in the GDP, undoubtedly, the parameter will be extremely underestimated.

Surface tension of molten Ni-(Cr, Co, W) alloys was measured at the temperature of 1 773−1 873 K in an Ar+3%H2 atmosphere using an improved sessile drop method. The segregation of Cr, Co and W in alloy was calculated and analyzed using Butler’s equation. The results show a good agreement between measured and calculated data. The surface tension of molten Ni-(Cr, Co, W) alloys decreases with increasing temperature. In Ni-(Cr, Co, W) alloys, the element with lower surface tension tends to segregate on the surface of molten alloy while that with higher surface tension tends to segregate inside of the molten alloy. The larger the differences in surface tension, atom radius and electron configuration between solvent and solute are, the more significant the segregation is. As a result, Ni segregates onto the surface and Co and W segregate inside the alloys.

Based on a dynamic analysis method and an explicit algorithm, a dynamic explicit finite element code was developed for modeling the fast upsetting process of block under drop hammer impact, in which the hammer velocity during the deformation was calculated by energy conservation law according to the operating principle of hammer equipment. The stress wave propagation and its effect on the deformation were analyzed by the stress and strain distributions. Industrial pure lead, oxygen-free high-conductivity (OFHC) copper and 7039 aluminum alloy were chosen to investigate the effect of material parameters on the stress wave propagation. The results show that the stress wave propagates from top to bottom of block, and then reflects back when it reaches the bottom surface. After that, stress wave propagates and reflects repeatedly between the upper surface and bottom surface. The stress wave propagation has a significant effect on the deformation at the initial stage, and then becomes weak at the middle-final stage. When the ratio of elastic modulus or the slope of stress—strain curve to mass density becomes larger, the velocity of stress wave propagation increases, and the influence of stress wave on the deformation becomes small.

To eliminate the defects during piston skirt isothermal forming process, simulations under different process parameters such as the deformation temperature and friction factor were analyzed with the rigid-plastic FEA. Deformation pattern, metal flow and influence of process parameters were concluded. The prediction load value with a relative error of 4.98% is more accurate to the testing one than that from the empirical formula whose relative error is up to 50.8%. Finally, based on the simulation results, an improved process at 300 ℃ and 0.005−0.05 s−1 was verified without any defects by the physical try-out.

To investigate the influence of the solidification on the solder bump formation in the solder jet process, the volume of fluid (VOF) models of the solder droplets impinging onto the fluxed and non-fluxed substrates were presented. The high speed camera was used to record the solder impingement and examine the validity of the model. The results show that the complete rebound occurs during the process of the solder droplet impinging onto the fluxed substrate, whereas a cone-shaped solder bump forms during the process of the solder droplet impinging onto the non-fluxed substrate. Moreover, the solder solidification results in the lift-up of the splat periphery and the reduction in the maximum spread factor.

The flow behavior of feedstock for the tungsten alloy powder in the mold cavity was approximately described using Hele-Shaw flow model. The math model consisting of momentum equation, consecutive equation and thermo-conduction equation for describing the injection process was established. The equations are solved by the finite element/finite difference hybrid method that means dispersing the feedstock model with finite element method, resolving the model along the depth with finite difference method, and tracking the movable boundary with control volume method, then the pressure equation and energy equation can be resolved in turn. The numerical simulation of the injection process and the identification of the process parameters were realized by the Moldflow software. The results indicate that there is low temperature gradient in the cavity while the pressure and shear rate gradient are high at high flow rate. The selection of the flow rate is affected by the structure of the gate. The shear rate and the pressure near the gate can be decreased by properly widening the dimension of the gate. There is a good agreement between the process parameters obtained by the numerical simulation and the actual ones.

A 3D rigid-plastic and coupled thermo-mechanical FE model for hot ring rolling(HRR) was developed based on DEFORM 3D software, then coupled heat transferring, material flow and temperature distribution of the ring in HRR were simulated and the effects of process parameters on them were analyzed. The results show that the deformation nonuniformity of ring blank increases with the increase of the rotational speed of driver roll and friction factor or the decrease of the feed rate of idle roll and initial temperature of ring blank. The temperature nonuniformity of ring blank decreases with the increase of the feed rate of idle roll or the decrease of initial temperature of ring blank and friction factor. There is an optimum rotational speed of driver roll under which the temperature distribution of ring blank is the most uniform. The results obtained can provide a guide for forming parameters optimization and quality control.

A novel data mining approach, based on artificial neural network(ANN) using differential evolution(DE) training algorithm, was proposed to model the non-linear relationship between parameters of aging processes and mechanical and electrical properties of Cu-15Ni-8Sn-0.4Si alloy. In order to improve predictive accuracy of ANN model, the leave-one-out-cross-validation (LOOCV) technique was adopted to automatically determine the optimal number of neurons of the hidden layer. The forecasting performance of the proposed global optimization algorithm was compared with that of local optimization algorithm. The present calculated results are consistent with the experimental values, which suggests that the proposed evolutionary artificial neural network algorithm is feasible and efficient. Moreover, the experimental results illustrate that the DE training algorithm combined with gradient-based training algorithm achieves better convergence performance and the lowest forecasting errors and is therefore considered to be a promising alternative method to forecast the hardness and electrical conductivity of Cu-15Ni-8Sn-0.4Si alloy.

The high-speed oil-filled ball spinning and drawing process was put forward to manufacture the axially grooved heat pipe with highly efficient heat-transfer performance, and the forming mechanism of micro-grooves inside the pipe was investigated. The key factors influencing the configurations of micro-grooves were analyzed. When the spinning depth varies between 0.4 mm and 0.5 mm, drawing speed varies from 200 mm/min to 450 mm/min, rotary speed is beyond 6 000 r/min and working temperature is less than 50 ℃, the grooved tubes are formed with high quality and efficiency. The ball spinning process uses full oil-filling method to set up the steady dynamic oil-film that reduces the drawing force and improves the surface quality of grooved copper tube.

The deformation of 304 stainless steel strips with a spherical inclusion during cold rolling was simulated by 3D finite element method, and the strain distribution was calculated for a variety of the material attribution of inclusion (hard inclusions and soft inclusions) and the inclusion size (10, 20, 30, 40, and 50 μm). During rolling, the strain in front of inclusion is larger than that in rear of inclusion for both the hard and soft inclusions. For hard inclusions, the strain in front and rear of inclusions is larger than that of inclusions, and the maximum and minimum strains increase with the increase of inclusion diameter (from 10 μm to 50 μm). For soft inclusions, the strain in front and rear of inclusions is smaller than that of inclusions, and the maximum and minimum strains decrease with the increase of inclusion sizes when the inclusion diameter is larger than 20 μm but increase when the inclusion diameter is smaller than 20 μm. Finally, the relationship between the inclusion deformation and the crack generation was discussed.

The finite element method based on the equivalent domain integral technique was developed to simulate the push out test and evaluate the interfacial fracture toughness of SiC reinforced titanium matrix composites. A special subroutine was introduced while modeling the push-out test to control interfacial failure process. In addition, the residual stresses, Poisson ratio and friction stresses were all considered in the finite element analysis and the interface debonding was described as a continuous process. The results show that the interfacial fracture toughness of SiC/Timetal-834 is about 50 J/m2. Moreover, the effects of various parameters on the interfacial fracture toughness and the variations of energy release rates at both ends of the specimen were analyzed in detail.

Based on the microscopic phase-field model, the pre-aging temperature effects on the precipitation mechanism and microstructure evolution during two-step aging for Ni75Al9Cr16 alloy were simulated. The results show that the early precipitation mechanism of L12 phase is the mixed mechanism of spinodal decomposition and non-classical nucleation growth, whereas the early precipitation mechanism of DO22 phase is spinodal decomposition when the pre-aging temperature is 873 K. The early precipitation mechanism of L12 phase is non-classical nucleation growth, whereas the early precipitation mechanism of DO22 phase is spinodal decomposition when the pre-aging temperature is 973 K. Under the effects of elastic strain energy, the cubic particles exhibit directional alignment along [100] and [010] directions during the late precipitation, which is more obvious at lower pre-temperature. DO22 phases appear earlier than L12 phases under these two kinds of precipitation processes; and the nucleation incubation time becomes long with the increase of pre-temperature.

Numerical simulation based on phase field method was performed to describe the solidification of silicon. The effect of anisotropy, undercooling and coupling parameter on dendrite growth shape was investigated. It is indicated that the entire facet dendrite shapes are obtained by using regularized phase field model. Steady state tip velocity of dendrite drives to a fixed value when γ≤0.13. With further increasing the anisotropy value, steady state tip velocity decreases and the size is smaller. With the increase in the undercooling and coupling parameter, crystal grows from facet to facet dendrite. In addition, with increasing coupling parameter, the facet part of facet dendrite decreases gradually, which is in good agreement with Wulff theory.

Nucleation and growth model based on Cellular Automation(CA) incorporated with macro heat transfer calculation was presented to simulate the microstructure of aluminum twin-roll casting. The dynamics model of dendrite tip (KGT model) was amended in view of characteristics of aluminum twin-roll casting. Through the numerical simulation on solidification structure under different casting speeds, it can be seen that when the casting speed is 1.3 m/min, that is, under conditions of conventional roll casting, coarse columnar grains dominate the solidification structure, and equiaxed grains exist in the center of aluminum strip. When the casting speed continuously increases to 8 m/min, that is, under the conditions of thin-gauge high-speed casting, columnar grains in solidification structure all convert into equiaxed grains. Experimental and numerical results agree well.

Numerical simulation based on phase field method was developed to describe the solidification of two-dimensional isothermal binary alloys. The evolution of the interface morphology was shown and the effects of phase field parameters were formulated for succinonitrile-acetone alloy. The results indicate that an anti-trapping current(ATC) can suppress many trapped molten packets, which is caused by the thickened interface. With increasing the anisotropy value from 0 to 0.05, a small circular seed grows to develope secondary dendritic, dendritic tip velocity increases monotonically, and the solute accumulation of solid/liquid interface is diminished distinctly. Furthermore, with the increase of the coupling parameter value, the interface becomes unstable and the side branches of crystals appear and grow gradually.

The aim of this study is to apply the concept of functionally graded materials(FGMs) to cemented carbides and to develop high-performance rock drill buttons. Cobalt-gradient structure was introduced to the surface zone of the buttons by carburizing process. Finite element method and XRD measurement were used to decide the distribution of thermal residual stress. Constitutive parameters were determined by constraint factor. Numerical results show that residual stresses of gradient buttons mainly concentrate in cobalt-gradient zone. There is compressive stress in the surface zone and tensile stress in the cobalt-rich zone. The maximum value of surface compressive stress is 180 MPa for WC-6Co cemented carbides. And the numerical results agree with the results of XRD measurement.

The flow rule of Prandtl-Reuss was adopted and incremental elasto-plastic finite-element analysis formulation of Coulomb’s friction law combining the finite deformation theory was established, and Lagrangian formulation for simulating the squaring process of circular tube was updated. Incremental Coulomb’s friction law was used in the global stiffness matrix to solve the sliding-sticking state of friction at the boundary contact interface. During the squaring process, the linear factor rmin was adopted to solve the non-linear boundary problems of changing node contact and separation, elasto-plastic transient situation in an element and the non-linear constitutive behavior of material so as to make each reasonable increment of the punch meet the demand of calculation for linear increment. The squaring process of circular tube, load distribution and final shape of work piece after unloading were simulated by this mode and compared with research data. It is known that the circular tube with higher geometrical ratio (R/t) could be pressed into symmetric square tube without collapse. This result can provide reference for the analysis of this process and evaluation and improvement of product defects.

During the splitting spinning process, the material parameters of disk blank have a significant effect on the determination of forming parameters and the quality of deformed blank. The influence laws of material parameters, including yield stress, hardening exponent and elastic modulus, on splitting spinning force, splitting spinning moment, degree of inhomogeneous deformation and quality of flange (average thickness and average deviation angle) were investigated by 3D-FE numerical simulation based on elasto-plastic dynamic explicit FEM under ABAQUS/Explicit environment. The results show that, the splitting spinning force and the splitting spinning moment increase with the increase of yield stress, hardening exponent and elastic modulus. The degree of inhomogeneous deformation increases with the decrease of yield stress and hardening exponent and the increase of elastic modulus. The average thickness of flange increases with the decrease of yield stress and the increase of hardening exponent and elastic modulus. The average deviation angle of upper surface increases with the increase of yield stress and the decrease of hardening exponent and elastic modulus. The average deviation angle of lower surface increases with the decrease of yield stress, hardening exponent and elastic modulus. Meanwhile, the corresponding variation ranges are given. The achievements may serve as an important guide for selecting the reasonable processing parameters of splitting spinning based on different aluminum alloys, and are very significant for optimum design and precision control of the splitting spinning process.

Based on the experimental data of apparent viscosity about semi-solid A356 aluminum alloy, the apparent viscosity model was developed and inserted into a commercial software Castsoft6.0, and a key-shaped component filling process was simulated. The simulation results are in good agreement with the experimental filling results, which indicates that the apparent viscosity model established is effective and available. The process parameters on the cavity filling of the key-shaped components have been optimized. The injection pressure should be more than 15 MPa, the slurry flowing velocity in the in-gate should be more than 1.73 m/s, and the slurry temperature should be over 585 ℃.

In order to characterize the mechanics of jet breakup, the finite volume formulations were employed to solve the Navier-Stokes equations and continuity equation of jet. The volume of fluid(VOF) method was used to track the free surface of jet. The spray process of the molten Pb63Sn37 alloy was simulated based on the mathematical model by means of FLUENT code. The configuration of jets generated in different disturbance ratios and modulation ratios was obtained. The theoretical results show that the droplets merge together by the number of disturbance ratio N, which agrees with the corresponding picture captured in the experiment. In addition, the droplet streams broken at non-optimal frequency are also uniform according to simulation results, which proves that the A-M disturbance can increase the width of the uniform droplet generating frequency.

Based on the element life and death theory of finite element analysis(FEA), a three-dimensional multi-track and multi-layer model for laser metal deposition shaping(LMDS) was developed with ANSYS parametric design language(APDL), and detailed numerical simulations of temperature and thermal stress were conducted. Among those simulations, long-edge parallel reciprocating scanning method was introduced. The distribution regularities of temperature, temperature gradient, Von Mise’s effective stress, X-directional, Y-directional and Z-directional thermal stresses were studied. LMDS experiments were carried out with nickel-based superalloy using the same process parameters as those in simulation. The measured temperatures of molten pool are in accordance with the simulated results. The crack engendering and developing regularities of samples show good agreement with the simulation results.

Based on Monte Carlo method, the hysteresis loops for both individual Co nanowires and their array were simulated, and the influence of the strength of the dipolar interaction on the macroscopical magnetic properties of Co nanowire array was investigated. The simulated results indicate that the coercivity approximately increases linearly with the increase of the strength coefficient of the dipolar interaction. The interwire dipole interaction between wires tends to develop a magnetic easy axis perpendicular to the wire axis. In the magnetic reversal process, competition between the interwire dipolar interaction and the shape anisotropy of individual wires which forces the moments to orient along the axis makes the magnetic reversal of the array different from that of individual wire. For applied field parallel to wire axis, the coercivity of nanowire array increases rapidly with the increase of the nearest-neighbor interwire distance, and approximately increases linearly with the increase of the strength coefficient of the dipolar interaction for the fixed diameter and the nearest-neighbor interwire distance. While for applied field perpendicular to wire axis, in contrast, the coercivity decreases with increasing the nearest-neighbor interwire distance, and nearly remains a constant with the increase of the strength coefficient of the dipolar interaction.

The interfacial heat transfer coefficient(IHTC) between the casting and the mould is essential to the numerical simulation as one of boundary conditions. A new inverse method was presented according to the Tikhonov regularization theory. A regularized functional was established and the regularization parameter was deduced. The functional was solved to determine the interfacial heat transfer coefficient by using the sensitivity coefficient and Newton-Raphson iteration method. The temperature measurement experiment was done to ZL102 sand mold casting, and the appropriate mathematical model of the IHTC was established. Moreover, the regularization method was used to determinate the IHTC. The results indicate that the regularization method is very efficient in overcoming the ill-posedness of the inverse heat conduction problem(IHCP), and ensuring the accuracy and stability of the solutions.

The average lamellar spacing and interface undercooling in steady-state irregular eutectic growth were estimated based on the Jackson and Hunt’s analysis by relaxing the isothermal interface assumption. At low growth rates, the average lamellar spacing and average interface undercooling are dependent only on the characteristic thermo-physical properties of a binary eutectic system. For a general Al-Si eutectic, it is found that the eutectic characteristic length based on the present non-isothermal analysis is consistent with that obtained from isothermal analysis; however, the average interface undercooling is remarkably different between them, and such discrepancy in average interface undercooling increases with increasing of growth rate. The measured interface undercooling obtained from literature is reasonably interpreted by present non-isothermal analysis.

The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO) combined with simulated annealing(SA). Sutton-Chen many-body potential was used in describing the interatomic interactions. The simulation results indicate that the structures of Ni clusters are icosahedral-like and binding energy per atom tends to approach that of bulk materials when the atoms number increases. The stability of Ni clusters depends not only on size but also on symmetrical characterization. The structure stability of Nin clusters increases with the increase of total atom number n. It is also found that there exists direct correlation between stability and geometrical structures of the clusters, and relatively higher symmetry clusters are more stable. From the results of the second difference in the binding energy, the clusters at n=3 is more stable than others, and the magic numbers effect is also found.

Crystal structure of Mg3Pd alloy was studied by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability and the preferentiality. The results show that Mg3Pd alloy with Cu3P structure is more stable than Na3As structure, and Mg3Pd alloy is preferential to Cu3P structure. The obtained densities of states and charge density distribution for the two types of crystal structure were analyzed and discussed in combination with experimental findings for further discussion of the Mg3Pd structure.

In order to study distribution properties of different types of heavy particles in light media and to link macro-properties of a system with its micro-structures, radial distribution functions(RDF) of partly charged metallic particles in uni- and bi-polar systems at various shear rates were investigated by Brownian dynamics simulation. The results are good in agreement qualitatively or quantitatively compared with ones in non-polar systems and other works. The investigation indicates that dispersibility of the particles in the uni-polar system of high ionic concentrations is the largest. Therefore, it is the most unfavored to grow into clusters for precipitation. The dispersibility in the bi-polar systems is less than that in uni-polar systems, but larger than that in non-polar systems. Furthermore, all the RDFs at the same shear rates in three systems approach a limit, which implies that a threshold value exists.