Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni50Al50 alloy

The material properties of surface segregation, density (atomic volume), surface energy and self-diffusion in an undercooled liquid Ni₅₀Al₅₀ film model are studied in temperature range of 1550–950 K by molecular dynamics simulations with the well-known embedded-atom method potential developed by Mishin et al. [Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, Phys. Rev. B 65 (2002) 224114] for the B2 ordered NiAl compound. The results are then compared with recent molecular dynamics simulation results on the properties of the liquid Ni₅₀Al₅₀ film model in the temperature range 1550–2000 K (higher than the melting temperature of the model).     

Nonequilibrium molecular dynamic simulation of rapid melting and solidification

A new nonequilibrium molecular dynamics computer simulation method has been developed for the study of rapid interface kinetics. In this method a strong heat gradient is set up to simulate the action of a laser in a (100) f.c.c. crystalline substrate composed of Lennard-Jones atoms. The substrate is shown to melt partially and then to regrow epitaxially as a crystalline solid. The characteristics of properties such as the melt depth as a function of time, together with the interface temperature and interface velocity as a function of time, are shown to display all the qualitative features of experimental studies of the laser annealing of silicon. The construction of the interface response function (interface velocity versus temperature) is also shown.Paper presented at the Tenth Symposium on Thermophysical Properties, June 20–23, 1988, Gaithersburg, Maryland, U.S.A.     

Metastable phase accompanying crystallisation of amorphous Al85Ni10Ce5 alloy

Abstract

Isochronal annealing and isothermal annealing of melt spun amorphous Al₈₅Ni₁₀Ce₅ alloy were carried out to investigate the crystallisation behaviour. It has been found that a metastable phase occurring in the crystallisation process, may exist for a certain time but in due course disappears either acting as a nucleus of another phase or transforming into another stable phase with an increase in either annealing temperature or annealing time. Transmission electron microscopy results reveal that Al₃Ce may be one of the metastable phases during the isochronal annealing process. Furthermore, microhardness measurements reveal that the specimens containing metastable phases exhibit higher microhardness than the as quenched and as crystallised alloy.     

Al-Pb合金快速定向凝固的数值模拟

在考虑凝固界面前沿第二相液滴形核、长大以及迁移综合作用的基础上 ,提出了描述偏晶合金在快速定向凝固条件下微观组织形成过程的数学模型 ,并对Al-Pb轴承合金在垂直Bridgeman定向凝固条件下的凝固组织进化过程进行了计算分析 .结果表明 :在大的凝固速度条件下 ,凝固界面前沿存在成分过冷区 ,液 -液相分解在此区域内进行 ;在恒定的温度梯度条件下 ,凝固速度越快 ,第二相液滴的形核速率越大 ,液滴的数量密度越高 ,平均半径越小 ;凝固界面前沿液滴的平均半径 (R)与凝固速度 (v)之间存在如下指数关系 :R(z =0 ) =C2 v-0 .3 9± 0 .0 1     

Thermal analysis of copper-tin alloys during rapid solidification

A series of solidification experiments using a mirror furnace and a levitation technique were performed on different Cu-Sn alloys. Cooling curves during solidification were registered using a thermocouple of type K connected to a data acquisition system. The undercooling, cooling rates of the liquid and of the solid state, solidification times and temperatures were evaluated from the curves. The samples were found to solidify far below the liquidus temperature. The cooling curves for different samples and alloys were simulated using a FEM solidification program. The heat transfer coefficient, heat of fusion and specific heat were evaluated. It was found that the calculated values of the heat of fusion were much lower than the tabulated ones. The calculated values of the specific heat in the solid state were also found to be much higher than those quoted in the literature, especially for the mirror furnace experiments. The effect of rapid cooling on the thermodynamic state and the solidification process of the alloys has been evaluated. The effect of cooling rate on the formation and condensation of vacancies is discussed. It is proposed that a large number of vacancies form during rapid solidification and that they condense during and after the solidification. The influence of these defects on the thermodynamics and solidification of the alloys has been evaluated.     

Computer simulation of grain growth and macrostructure development during solidification

Abstract

A Monte Carlo computer simulation technique, previously applied to the simulation of a number of solid state processes involving microstructural evolution, has been employed to simulate and represent pictorially grain growth and grain interactions during solidification. By careful control of the number, location, and time of origin of grain nuclei it has been possible to simulate a wide range of features of grain structure in castings. Also, in support of an existing statistical argument, it has been demonstrated that the columnar to equiaxed transition occurs when the volume fraction of equiaxed grains ahead of the columnar interface is 0·50.

MST/912     

Molecular dynamics simulations of amorphisation in Al and Ni3Al

Using Molecular Dynamics and an Embedded Atom Method (EAM) potential derived by Voter and Chen [1] for the Ni---Al binary alloy system, simulations of the crystalline to amorphous transition have been performed in fcc Al and L1₂ Ni₃Al lattices containing approximately 10 000 atoms under shock loading conditions. With tensile stress simulations, at 300 K Al turned amorphous after copious emission of dislocations, while at 10 K it did not become amorphous. The regions of amorphisation were found to be well correlated to high levels of local volume change (ΔV/V = 10%). For the Ni₃Al simulations, only shear stresses were used, and in this case the onset of amorphisation appeared to be triggered by copious dislocation multiplication. Both homogeneous and heterogeneous nucleations were observed and the propagation pattern of the amorphisation transformation very much resembled a percolation process.     

The solidification characteristics of near rapid and supercooling directional solidification

In the comparison of the solidification characteristics of supercooling directional solidification (SDS) with constrained directional solidification (DS) and with the consideration of the inheritance of supercooled melt, the SDS technique established with the combination of melt supercooling and traditional DS was proposed. An exploring study on SDS techniques was also conducted using appropriate facilities, designed and manufactured by the authors’ laboratory and the deep supercooling of Cu–5.0%Ni alloy, and its DSs were implemented.     

The solidification characteristics of near rapid and supercooling directional solidification

In the comparison of the solidification characteristics of supercooling directional solidification (SDS) with constrained directional solidification (DS) and with the consideration of the inheritance of supercooled melt, the SDS technique established with the combination of melt supercooling and traditional DS was proposed. An exploring study on SDS techniques was also conducted using appropriate facilities, designed and manufactured by the authors’ laboratory and the deep supercooling of Cu–5.0%Ni alloy, and its DSs were implemented.     

Numerical simulation of rapid solidification of a spherical sample on a metallic substrate

Since the exact analytical solutions for rapid solidification process are available only for special boundary conditions, numerical techniques have to be applied for more general boundary conditions. In this paper we will describe a finite difference method for simulation of rapid solidification that is based on control volume methodology and interface-tracking technique. Heat transfer computer study will be realized for solidification with and without melt undercooling at the interface. Such numerical method will be applied for thermal history analysis of solidifying nickel on copper substrate.     

Ni implantation-induced enhancement of the crystallisation of amorphous Si

We report on the effect of Ni implantation on the crystallisation process of amorphous Si formed by ion implantation during excimer laser annealing. Scanning transmission electron microscopy and X-ray photoemission spectroscopy results show that NiSi₂ precipitates are formed in the Si–Ni-implanted samples. It is shown that the Ni implantation results in the enhanced crystallisation of amorphous Si during laser annealing. The Si–Ni-implanted samples become epitaxial to the Si substrate at 600 mJ/cm², while the Si-implanted samples produce epitaxial relationship at 800 mJ/cm². Possible mechanisms by which implanted Ni atoms play a role are given to describe the enhanced crystallisation process of amorphous Si.     

Phase transformations in Ni + Al and Ni + Al + Cr mixtures during mechanochemical synthesis and subsequent heating

Mechanochemical processing of elemental mixtures with the compositions Ni₇₅Al₂₅, Ni₇₀Al₂₅Cr₅, and Ni₇₅Al₂₀Cr₅ (5 at % Cr in the mixtures instead of the equivalent amount of Ni or Al) leads to the formation of nanocrystalline nickel-based solid solutions (crystallite size in the range ? 7?C12 nm). Comparison of experimentally determined lattice parameters of the solid solutions with Vegard??s law values and with the lattice parameters evaluated using the Bozzolo-Ferrante rule, which takes into account the bulk moduli of constituent elements, suggests that the atoms in the solid solutions are bonded more strongly. Heating the synthesized ternary solid solutions in a calorimeter to 1000°C leads to the formation of an ordered ?á?-phase (L1₂). Analysis of the relative intensity ratio of superlattice and fundamental reflections indicates that the Cr atoms always reside in the Al sublattice, independent of the composition of the starting mixture. When 5 at % Cr is incorporated instead of Ni, the chromium atoms force out aluminum from the Al sublattice, and the Ni deficiency in the Ni sublattice is compensated by the Al atoms. The ordered phases remain nanocrystalline (crystallite size in the range ? 40?C70 nm).     

磁场作用下铝合金凝固过程的电阻变化

为了确定磁场对铝合金凝固过程的影响,利用双电桥测试了Al-21%Cu、Al-22Si合金分别在无磁场、直流磁场和交流磁场作用下从液态到固态的电阻变化.分析了Al-Cu合金与Al-Si合金电阻-温度曲线的差别,研究了磁场对合金凝固过程中液、固相线温度及微观结构的影响.结果表明,Al-21%Cu合金的电阻-温度曲线呈单调下降趋势,且有两个明显的转折点,而Al-22%Si合金的电阻-温度曲线不再是单调下降,两个转折点也很不明显,在直流磁场作用下,Al-21%Cu、Al-22%Si合金的液相线、固相线温度均有所降低,在交流磁场作用下,两种铝合金的液、固相线温度均有所升高.在Al-Si合金凝固过程中施加外磁场时,抑制了初生β-Si的生成.     

Numerical simulation of solidification and liquation behavior during welding of low-expansion superalloys

Low-expansion superalloys are susceptible to weld solidification cracks and heat-affected zone (HAZ) microfissures. To predict solidification cracking, QBasic procedures were developed and solidification reaction sequence, type, and amount of eutectic product were calculated. As manifested, primary solidification is followed by L → (γ+NbC) and L → (γ+Laves) eutectic reaction sequentially for GH903 and GH907; hence, the terminal eutectic constituents are made up of γ/NbC and γ/Laves. While for GH909, only reaction L → (γ+Laves) occurs and more γ/Laves eutectic forms. Therefore, GH909 is more sensitive to solidification cracking. To predict HAZ liquation, cracking Visual FORTRAN procedures were developed, and constitutional liquation of NbC was simulated. As shown, solid dissolution of NbC prior to liquation decreases, and initial liquid film increases with the rate of thermal cycle. Higher rate of thermal cycle promotes the melting of the matrix adjacent to the liquid film and postpones the solidification of the liquid by the liquid-to-γ mode. Thus, more residual liquid film remains at the eutectic point, which will promote HAZ microfissuring. The increase in original grain size and peak temperature also promotes liquation. Finally, these conclusions were verified indirectly by hot ductility tests.     

Pb-Sn合金侧向凝固过程A偏析的数值模拟

基于二元系凝固过程热溶质的传输行为,建立了描述A偏析形成及演化的数学模型,给出了固相分数与温度场及浓度场的耦合关系.先用已有的实验结果验证了模型的正确性,然后模拟计算了Pb-Sn合金侧向凝固过程A偏析的形成及演化过程,并研究了浮力数对A偏析形成位置及偏析程度的影响.结果表明,在糊状区中双扩散对流引起的密度变化,导致局部流动,形成偏析通道;为了维持偏析通道中局部液体的流动,枝晶间的液体通过糊状区从液相区得到补充.在相同的凝固条件下,浮力数越小,A偏析的形成时间愈迟,偏析的程度也越小.     

Microstructure evolution in AISI 304 stainless steel during near rapid directional solidification

Abstract

The microstructure evolution of near rapidly directionally solidified AISI 304 stainless steel was investigated in the present paper. It is found that the microstructure consists of δ ferrite dendrites with developed sidebranches and interdendritic austenite (γ) under the temperature gradient (G) of 20 K mm^–1 and growth rate (V) of 1·0 mm s^–1. Coupled growth microstructures of thin lamellar ferrite and austenite begin to form at a higher growth rate of 2·0 mm s^–1. The formation mechanism of the coupled microstructures is analysed based on the nucleation and constitutional undercooling criterion that the δ ferrite phase and austenite phase form alternately before the steady state growth of each phase is reached due to larger undercooling. With further increase of the growth rate up to 3·0 mm s^–1, the morphology of the δ ferrite transforms from lathy to cellular.