Geometric modelling of viscosity of copper-containing liquid alloys

In this work, viscosities of ternary Au–Ag–Cu and Al–Cu–Si liquid alloys have been calculated as a function of gold, aluminium and copper compositions for the sections Au–Ag–Cu (x_Ag/x_Cu = 0.543 at 1373 K), Al_x(Cu₅₀–Si₅₀)_(1–x) and Cu_x(Al₅₀–Si₅₀)_(1–x) at 1375 K using Chou’s general solution model, Muggianu, Kohler, Toop, Hillert, Budai et al., Kozlov et al., Schick et al. and Kaptay et al. models. The present study finds that a comparison of the predicted values of viscosities associated with the geometric and physical models indicate good mutual agreement. The Muggianu model indicates the best agreement with the results obtained for Au–Ag–Cu and Al_x–Cu₅₀–Si₅₀ alloy systems and the Kaptay et al. model, which is a physical model, indicates the best agreement with the results obtained for Al₅₀–Cu_x–Si₅₀.     

Der Übergang vom magnetischen zum nichtmagnetischen Ce in flüssigen Legierungen

Under pressure and in several intermetallic compounds Ce exhibits a phase transition from the magnetic to the nonmagnetic state connected with the delocalisation of the 4felectron. We have measured the magnetic susceptibility of liquid La, Ce and Pr and of liquid alloys of Ce with normal metals and transition metals. In liquid alloys with La, Pr, Cu and Sn the Ce keeps its localized magnetic moment over the full range of concentration. In liquid alloys with Ni, Co and Rh, however a continuous transition of Ce into the nonmagnetic state is observed.     

A simple model to predict long-range atomic ordering temperatures in Cu-based shape memory alloys

The order–disorder and order–order phase transition temperatures in the austenitic phase of Cu-based shape memory alloys were used to obtain a set of first- and second-neighbour pair interchange energies. To this end, a mean field model was postulated. Then, the applicability to different alloys of this simple model was analysed. It was found that a good agreement with the experimental phase diagram is obtained for Cu–Zn–Al, Cu–Al–Ni and Cu–Al–Be alloys using composition-independent parameters. It was also found that for Cu–Al–Mn alloys, composition-dependent pair interchange energies need to be employed.     

Modelling temperature and concentration dependent solid/liquid interfacial energies

Models for the prediction of the solid/liquid interfacial energy in pure substances and binary alloys, respectively, are reviewed and extended regarding the temperature and concentration dependence of the required thermodynamic entities. A CALPHAD-type thermodynamic database is used to introduce temperature and concentration dependent melting enthalpies and entropies for multicomponent alloys in the temperature range between liquidus and solidus. Several suitable models are extended and employed to calculate the temperature and concentration dependent interfacial energy for Al–FCC with their respective liquids and compared with experimental data.     

Temperature dependence of twinning stress – Analogy between Cu–Ni–Al and Ni–Mn–Ga shape memory single crystals

Abstract

To obtain a direct non-magnetic analogy to Ni–Mn–Ga 10M martensite with highly mobile twin boundaries, we present the recalculation of twinning systems in Cu–Ni–Al martensite. In this approach, the twinning planes denoted as Type I, Type II and compound have similar orientations for both alloys (Ni–Mn–Ga and Cu–Ni–Al). In Cu–Ni–Al, compound twinning exhibits the twinning stress of 1 to 2 MPa comparable to twining stress of Ni–Mn–Ga. In contrast Type II twinning stress of Cu–Ni–Al is approximately 20 MPa, i.e. much higher than twinning stress for Type II in Ni–Mn–Ga (0.1 to 0.3 MPa). Similarly to Ni–Mn–Ga, the twinning stress of Type II in Cu–Ni–Al is temperature independent. Moreover, no temperature dependence was found also for compound twinning in Cu–Ni–Al.     

液态铝基合金微观结构及其性质的分子动力学模拟研究(英文)

利用分子动力学研究了液态铝基合金Al80Fe20和Al80Cu20在800~2200K温度范围内的微观结构和性质的变化.扩散系数的计算结果显示两合金有着不同的动力学行为.温度大约1400K以下液态Al80Cu20的扩散系数随温度的变化比Arrhenius关系所预期的要慢些,所得结果与Brillo研究小组的实验结果基本一致.当液态铝基合金的动力学发生异常变化时,其微观二十面体短程序的含量和作用也发生相应的变化.因此,熔体的奇特动力学行为可能由于其微观局域结构短程序随着温度的变化而异常地改变而引起的.     

液态铝基合金微观结构及其性质的分子动力学模拟研究

利用分子动力学研究了液态铝基合金Al80Fe20和Al80Cu20在 800~2200K温度范围内的微观结构和性质的变化。扩散系数的计算结果显示两合金有着不同的动力学行为。温度大约1400K以下液态Al80Cu20的扩散系数随温度的变化比Arrhenius关系所预期的要慢些,所得结果与Brillo研究小组的实验结果基本一致。当液态铝基合金的动力学发生异常变化时,其微观二十面体短程序的含量和作用也发生相应的变化。因此,熔体的奇特动力学行为可能由于其微观局域结构短程序随着温度的变化而异常地改变而引起的。     

液态Sn-Cu钎料的黏滞性与润湿行为研究

金属熔体的黏度和表面张力都是与液态结构相关的敏感物理性质, 且存在一定的相互关系. 对于微电子封装材料而言, 黏度和表面张力均是影响其工艺性能的重要参量. 本文利用回转振动式高温熔体黏度仪测量了Sn-xCu (x = 0.7, 1.5, 2)钎料熔体在不同温度下的黏度值, 发现在一定温度范围内钎料熔体的黏度值存在突变, 可划分为低温区和高温区. 在各温区内, 黏温关系很好地符合Arrhenius方程, 在此基础上讨论了液态钎料的结构特征和演变规律. 同时, 利用黏度值计算了液态Sn-xCu钎料在相应温度下的表面张力, 并通过Sn-xCu钎料在Cu基板上的润湿铺展实验对计算结果进行验证. 结果显示, 润湿角和扩展率的测试结果与表面张力的计算结果具有很好的一致性, 表明通过熔体黏度值来计算锡基二元无铅钎料合金表面张力并评估其润湿性能的方法是可行的. 关键词： Sn-Cu钎料 黏度 表面张力 润湿性     

On array models theoretical predictions versus measurements for the growth of cells and dendrites in the transient solidification of binary alloys

Most of the theoretical studies of the growth of cells/dendrites in the literature are based on the assumption that it is a steady-state phenomenon. The analysis of cells/dendritic structures in the unsteady-state regime is very important, since it encompasses the majority of industrial solidification processes. The aim of the present investigation was to validate the predictions furnished by the cellular and primary dendritic growth models in the literature for unsteady-state conditions against a large spectrum of experimental data, which includes those for a variety of Al alloys (Al–Cu, Al–Si, Al–Fe, Al–Bi, Al–Ni, Al–Sn) and low thermal diffusivity alloys, such as Sn–Pb and Pb–Sb. The predictions furnished by the Hunt–Lu model do not match the cellular experimental scatter for any examined alloy system. However, this model matches well with the primary dendritic growth of Al alloys, with the exception of Al–Sn alloys, for which the Hunt–Thomas approach has to be applied. The primary dendritic predictions of Bouchard–Kirkaldy's model, performed with the originally suggested a ₁ calibration factors are, in most cases, located above the experimental points. Experimental growth laws relating cellular and dendritic spacings with the tip growth rate and the cooling rate, respectively, are established.     

Thermal and structural characterization of Cu–Al–Mn–X (Ti,Ni) shape memory alloys

In this study, the Cu–Al–Mn–X (X = Ni, Ti) shape memory alloys at the range of 10–12 at.% of aluminum and 4–5 at.% manganese were produced by arc melting. We have investigated the effects of the alloying elements on the transformation temperatures, and the structural and the magnetic properties of the quaternary Cu–Al–Mn–X (X = Ni, Ti) shape memory alloys. The evolution of the transformation temperatures was studied by differential scanning calorimetry with different heating and cooling rates. The characteristic transformation temperatures and the thermodynamic parameters were highly sensitive to variations in the aluminum and manganese content, and it was observed that the nickel addition into the Cu–Al–Mn system decreased the transformation temperature although Ti addition caused an increase in the transformation temperatures. The effect of the nickel and the titanium on the thermodynamic parameters such as enthalpy and entropy values was investigated. The structural changes of the samples were studied by X-ray diffraction measurements and by optical microscope observations at room temperature. It is evaluated that the element Ni has been completely soluble in the matrix, and the main phase of the Cu–Al–Mn–Ni sample is martensite, and due to the low solubility of the Ti, the Cu–Al–Mn–Ti sample has precipitates, and a martensite phase at room temperature. The magnetic properties of the Cu–Al–Mn, Cu–Al–Mn–Ni and Cu–Al–Mn–Ti samples were investigated, and the effect of the nickel and the titanium on the magnetic properties was studied.     

Influence of Al3Ni crystallisation origin particles on hot deformation behaviour of aluminium based alloys

Abstract

Binary Al–Ni, Al–Mg and ternary Al–Mg–Ni alloys containing various dispersions and volume fraction of second-phase particles of crystallisation origin were compressed in a temperature range of 200–500 °C and at strain rates of 0.1, 1, 10, 30 s^?1 using the Gleeble 3800 thermomechanical simulator. Verification of axisymmetric compression tests was made by finite-element modelling. Constitutive models of hot deformation were constructed and effective activation energy of hot deformation was determined. It was found that the flow stress is lowered by decreasing the Al₃Ni particle size in case of a low 0.03 volume fraction of particles in binary Al–Ni alloys. Intensive softening at large strains was achieved in the alloy with a 0.1 volume fraction of fine Al₃Ni particles. Microstructure investigations confirmed that softening is a result of the dynamic restoration processes which were accelerated by fine particles. In contrast, the size of the particles had no influence on the flow stress of ternary Al–Mg–Ni alloy due to significant work hardening of the aluminium solid solution. Atoms of Mg in the aluminium solid solution significantly affect the deformation process and lead to the growth of the effective activation energy from 130–150 kJ/mol in the binary Al–Ni alloys to 170–190 kJ/mol in the ternary Al–Mg–Ni alloy.     

Estimation of surface tension for high temperature melts of the binary Ag-X alloys

ABSTRACT

Surface tension is a key property to materials. In this work, the surface tension of the binary alloys Ag-X (Au, Cu, Ce, Bi, Sn, Sb, In, Ni, Y, Pd) is carried out by using Butler Model over enter composition ratio at a certain temperature. According to calculation results, the increasing surface tension of the Ag-X (Cu, Au, Ni, Y, Pd) alloy is accompanied by the composition increases. For Ag-Sn alloy, the surface tension calculated by Butler model is consistent with the experimental result at temperature 1273?K. However, other Ag-X alloys can’t be compared due to the lack of the related experimental data. Although the experimental data about surface tension of the Ag-X alloy are limited, we are possible to make a comparison between the calculated results for the surface tension in this study and the available experimental data. Taken together, the surface tension calculated by Butler model that especially the Ag-Sn alloy are consistent with the experimental results at temperature 1273?K.     

Molecular dynamics simulations of supercooled and amorphous Co(100-x)Zr(x): atomic mobilities and structural properties

Molecular dynamics simulations are reported on Co(100-x)Zrx in the complete range of compositions. The simulations are based on Hausleitner-Hafner potentials. For the glassy states of the alloys, a comparison of simulated pair-correlation functions with experimental data is presented. Diffusivities were evaluated for the liquid and supercooled melt from isothermal simulation runs. Therefrom a strong dependency on alloy composition is found for the critical temperature T(c)(x) of the mode-coupling theory. Lines of constant averaged diffusivity in the supercooled melts scale closely with this temperature. The ratio of the component diffusivities shows a more involved variation with temperature and composition. These variations reflect differences in the amorphous structure of the alloys, which are quantified in terms of the chemical short-range-order at the level of tetrahedral clusters.     

Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations

The atomic structure and diffusivity in liquid Al₈₀Ni₂₀ are studied by ab initio molecular dynamics simulations. The local structures are analyzed by the pair correlation function, structure factor, coordinate number, Honneycutt–Anderson bond pair, and Voronoi tessellation methods. It is observed that the amount of icosahedral clusters increases, and the liquid becomes more ordered as the temperature decreases. The predicted self-diffusion coefficients of Al and Ni via the mean square displacements are very close to each other and agree well with the quasi-elastic neutron scattering measurements in the literature. The observation of equal self-diffusivity of Al and Ni is attributed to the formation of local solute-centered polyhedra, coupling the migration of Al and Ni. The Manning dynamic correlation factor is evaluated and found to be close to unity. The predicted interdiffusion coefficients using the Darken equation agree well with experimental data in the literature.     

A diffusion-controlled mullite formation reaction model based on tracer diffusivity data for aluminium,silicon and oxygen

This paper compiles all the data from our tracer diffusivity studies in single crystalline 2/1-mullite. As tracers we used the rare stable isotopes ¹⁸O and ³⁰Si and the artificial pseudo-stable isotope ²⁶Al. Secondary-ion mass spectrometry was applied to analyze the depth distribution of the tracer isotopes after the diffusion annealing. An essential result of our tracer diffusivity studies was the very low diffusivity of ³⁰Si compared to the diffusivities of ²⁶Al and ¹⁸O, which are almost equal. Based on this observation, we propose a reaction model for the diffusion-controlled formation of mullite in the solid state, which assumes that the growth kinetics of a mullite layer is mainly controlled by the diffusion of aluminium ions and oxygen ions.     

Effect of impurity atoms on α2/γ lamellar interfacial misfit in Ti–Al alloy: a systematic first principles study

The effect of transition metal solutes on the lattice parameters of γ-TiAl and α₂-Ti₃Al were studied by first principles calculations to find suitable elements for controlling the α₂/γ interfacial misfit in lamellar Ti–Al alloys. Better agreement was found between the calculated and experimental phase and site preferences of impurity atoms than in a previous first principles study. The calculated lattice parameters suggest that elements in groups 6–11 of the 4th period (Cr, Mn, Fe, Co, Ni and Cu) are effective for increasing the misfit, leading to increasing density of misfit dislocation and, in turn, higher yield strength and ductility. This effect is caused by the change in the lattice parameter of the γ-TiAl phase rather than those of α₂-Ti₃Al phase. This prediction agrees qualitatively with experimental data from a previous study although the effects of temperature are not taken into account. Further improvements should be possible by considering those effects. Nevertheless, the results highlight the effects of impurity addition on interfacial misfit at a level which cannot be achieved by classical concepts such as atomic size in a hard sphere model. The results will also be valuable in further more quantitative predictions and in understanding the effects of temperature, including off-stoichiometry, thermal expansion and vibration entropy.     

Glass formation and microstructure evolution in Al–Ni–RE (RE = La,Ce, Pr,Nd and misch metal) ternary systems

Glass formation has been systematically studied in melt-spun Al-rich Al–Ni–RE (RE?=?La, Ce, Pr, Nd and Mm; Mm?=?misch metal) alloys by navigating the compositions following the observation of microstructure evolution in the resulting ribbons. The optimum glass-forming regions are similarly located around Al₈₅Ni₁₀RE₅ and found in the centre of the composites with primary phase α-Al, Al₁₁RE₃ and Al₃Ni. The similarities in the critical cross-section below which a component is fully amorphous and the optimum compositions in these Al–Ni–RE systems are interpreted in terms of their competing crystalline phases and thermodynamic properties. Interestingly, it is indicated that Ni content is markedly higher than RE content in the best glass-forming alloys, which may be associated with strong interaction between Ni–Al atom pairs and the dense packing due to Ni-centred clusters.     

合金化成分对NiTi合金M_s点影响的正电子湮没研究

用双探头符合系统测量了金属Fe、Co、Ni、Al、Nb、Cu、Ti和NiTi合金的多普勒展宽谱,计算了其S参数和W参数,分析了合金中d-d金属键的作用.结果表明,当用Fe、Co或Al原子加入NiTi合金时,都将使合金中参与形成d-d金属键的d电子减少,从而使金属键减弱;而用Cu或Nb原子加入NiTi合金时,对合金中d-d电子作用的影响很小,合金中共价键的成分变化不大.在NiTi合金中加入合金化元素可以改变其电子结构,进而影响Ms点.     

Self-diffusion in liquid interfaces

For studying self-diffusion in liquid interfaces, 59Fe tracer diffusion was measured on ultrafine-grained Nd2Fe14B which undergoes an intergranular melting transition for low Nd excess. The diffusion coefficient in the intergranular liquid layers is found to be lower than in bulk melts indicating a hampered atomic mobility due to confinement. Well above the intergranular melting transition, the diffusivity in the liquid interfaces approaches a value characteristic for bulk melts.     

Radiation-stimulated diffusion in Al–Si alloys

A di-vacancy low-temperature diffusion is proposed to explain diffusion-controlled processes in Al–Si alloys responsible for neutron-induced silicon precipitation. Ab initio calculations of potential barriers for Si atom hopping in aluminium lattice showed that in the case of di-vacancy diffusion, they are small compared with that of mono-vacancy diffusion. The low temperature diffusivity of mono-vacancies is too small to account for the measured Si diffusivities in aluminium. The dependencies of radiation-stimulated diffusion on the neutron flux and on the temperature are obtained and can be used for the experimental verification of the developed model.