Units space non-ferrous metal products
Any solid metal that can be melted can be cast. Foundries are the factories that do this casting work, developing expertise with a handful of metals and methods, and designing standard products to maximize value and efficiency in production. Metals and casting methods influence each other: the best casting choice for a product is influenced by how its metal will behave in molten, cooling, and solid states. One of the major distinctions in specialization is whether foundries work with ferrous metals, non-ferrous metals, or both. The definition of a ferrous metal is any metal that contains iron; non-ferrous metals do not. Grey iron is the most common metal cast in foundries.VIDEO ON THE TOPIC: Lect.-7, Material Technology(Non Ferrous Metal-Properties,Composition & Uses) Engineering Materials
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Help us improve our products. Sign up to take part. A Nature Research Journal. Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated.
In addition to the known binary intermetallic phases, new potentially stable alloys, AlSc 3 and AlTa 7 , have been identified in the Al-poor region of the phase diagram. The dynamic and thermal stability of their lattices has been confirmed from the calculated vibrational normal mode spectra in the harmonic approximation.
Aluminum is the most abundant metal in the Earth's solid crust. It is also the most commonly used non-ferrous metal, usually in the form of an alloy, owing largely to its low density and corrosion resistance. In recent decades intermetallics of aluminum and scandium have attracted substantial interest 1 , 2 as a new generation of structural materials with high strength and creep resistance.
The Al 3 Sc phase, with a face centered cubic fcc L1 2 crystal structure 1 , has particularly desirable mechanical properties. The formation of coherent Al 3 Sc precipitates through an appropriate age-hardening heat treatment of Al-Sc alloys results in a higher strength enhancement in Al than alloying with any other element investigated to date. The homogeneously distributed nanoscale Al 3 Sc precipitates are considered to be highly effective pinning points against dislocation motion.
However, Sc is sparsely distributed in the environment, naturally occurring only in trace amounts 5. Hence, the prohibitive costs associated with Sc production necessitates the use of alternatives, such as Ti alloys, with comparable density and strength but lower cost.
Tantalum is another highly corrosion resistant element widely used as a minor component in alloys. Tantalum aluminide Al 3 Ta , with a tetragonal D0 22 lattice 6 , 7 , 8 , 9 , has been recognized for its potential as an advanced high-temperature structural material The crystal structure is closely related to that of the cubic L1 2 form, which can be obtained through a substitution of a ternary component for Al 6 , In contrast with Al-Sc, however, the literature reveals rather conflicting reports regarding the Al-Ta phase equilibria data 3 , 10 , 11 , The most likely reasons behind the discrepancies are the large number of Al-Ta compounds, their structural complexity, the proximity and overlap for non-stoichiometric concentrations of their compositions and the difficulty in controlling the stoichiometry of samples.
Thermodynamic modelling, using the CALPHAD method, seemingly only adds to the controversy 12 , 13 , 14 surrounding the stability of the binary phases and their crystal structures. The composition and temperature range of their stability, as well as the nature i. The goal of the present work is to investigate the potential of evolutionary structure prediction methods for the identification of thermodynamically stable binary and, in future, also ternary alloy phases.
To this end we set out to reproduce the composition, crystal structure and formation enthalpy of the known stable intermetallics of the Al-Sc system. After successfully generating these structures from first principles, we attempt to identify the stable phases and their crystal structures in the Al-Ta system using the same approach.
Evolutionary algorithms mimic Nature's concept of the survival of the fittest to identify the optimal solution to a problem. Such algorithms have been shown to be an efficient means of searching for global minima on a complex potential energy landscape.
Here we have specifically utilized such an evolutionary structure prediction algorithm to investigate the possible stable binary phases of Al with both Sc and Ta across the entire concentration range. In this work, crystal structure prediction was performed using the USPEX code 18 , 19 , 20 , based on the evolutionary algorithm developed by Oganov, Glass, Lyakhov and Zhu, which features local optimization of structures and a wide range of possible trial moves that can be tailored appropriately to the problem.
To conduct the variable composition search one only needs to supply the atom types i. Starting from an initial population of structures, randomly produced using space group symmetry, which sample 20 different compositions in the first generation, each subsequent generation was populated by structures obtained by applying the so-called variation operators — heredity, mutation and permutation. The heredity operator produces a new structure by matching slices chosen in random directions and with randomly shifted atomic positions of two parent lattices.
Trial structures generated by USPEX have been fully relaxed and their final energies evaluated based on first principles density functional theory DFT. The density functional computations were carried out using the Vienna ab initio simulation package VASP 21 , Here an iterative scheme was used to solve self-consistently the Kohn-Sham equations based on a residual-minimization technique combined with convergence acceleration through direct inversion in the iterative subspace to extrapolate the charge density mixing.
A plane-wave basis set is employed to expand the valence electronic wave functions, while interactions with nuclei and core electrons are accounted for through the use of pseudopotentials. In the current work the projector augmented-wave PAW method 23 , 24 was specially used.
In addition, calculations with ultrasoft pseudopotentials USP 25 have also been carried out for the Al-Ta system to verify the findings.
For electron-electron exchange and correlation interactions the functional of Perdew and Wang PW91 26 , a form of the generalized gradient approximation GGA , has been used in the current work. The relaxation of atom positions was performed via the action of a conjugate gradient optimization procedure over four stages. Both the first and the second stages employed the default energy cutoff for the planewave expansion, with the cell volume being held fixed, while allowing the cell shape to vary as the ions relaxed.
The reason for the fixed volume setting was to prevent large forces on ions that were initially placed very close to each other from causing the cell to expand dramatically. In the third fourth stage the planewave energy cutoff was raised to eV, the cell volume was allowed to vary and tighter convergence criteria were used. The reciprocal space resolution for k-points generation was set to 0. Vibrational spectra were evaluated within the harmonic approximation using the Phonopy program 27 , using forces computed based on density functional theory as described above.
Phonopy employs the Parlinski-Li-Kawazoe approach 28 to generate supercell structures with finite displacements from the unit cell, fully considering the crystal symmetry.
The force constant matrix of the system is determined by fitting the symmetry reduced elements of force constants to the linear relations between atomic forces and atomic displacements.
The enthalpies of formation for the Al-Sc phases identified as potentially stable after each generation of the USPEX structure prediction run are indicated in Fig. The enthalpy is given relative to the energy of the optimized elemental phases of Al and Sc, i.
The compositions and formation enthalpies of the Al-Sc phases that are thermodynamically stable with respect to disproportionation to the adjacent phases at zero temperature and pressure form the so-called convex hull, indicated by the black line in Fig. For the elements, Al and Sc, the correct fcc and hcp crystal lattices, respectively, have been found as the ground state structure.
The optimized unit cells of the six Al-Sc phases predicted to be stable are shown in Fig. Three of the predicted alloys, i. In addition, there are several unexpected findings. Firstly, for the Al 2 Sc alloy an incorrect structure has been predicted, with a hexagonal crystal system instead of the expected C15 cubic lattice. Hence, to examine whether this discrepancy was a consequence of incomplete sampling of the configuration space, a fixed composition search was performed.
To accelerate the resolution of this ambiguity, both the hexagonal and cubic structures were added to the initial population of randomly chosen structures. The C15 cubic structure, with a lattice parameter of 7. The formation enthalpy of the correct structure is indicated by the red diamond in Fig. Secondly, the intermetallic phase with the Al 3 Sc 2 composition, while predicted to be thermodynamically stable by our calculations, has never been reported before.
After the correct Al 2 Sc formation enthalpy is added to the plot, the Al 3 Sc 2 point appears to be almost exactly on the straight line segment connecting the Al 2 Sc and AlSc points.
Therefore any stability is likely to be marginal and the phase may not have been observed because it could easily disproportionate. Given the accuracy limits of the calculation methodology, it is worthwhile to further consider the prospects of a stable Al 3 Sc 2 phase, in particular at elevated temperature, where thermal lattice vibrations and zero-point motion contributions to the free energy will have an effect on the relative phase stability. To investigate its crystal structure for possible phonon instabilities lattice dynamics calculations have been carried out.
The phonon spectra along the high symmetry directions of the Brillouin zone c. Discussion of the influence of the vibrational contribution to the free energy will be given later.
Finally, for the AlSc 3 composition a stable phase has been identified with a hexagonal D0 19 crystal structure, shown in Fig. While experimentally this phase has not been reported, the prediction is in agreement with other recent computational investigations 33 , Furthermore, the phonon spectrum and the associated DOS, shown in Fig. Interestingly, several other computational studies 35 , 36 , 37 have proposed a cubic L1 2 structure for the AlSc 3 phase.
Given the hexagonal crystal systems of the adjacent stable phases AlSc 2 and Sc, the stability of the cubic AlSc 3 phase seems less likely. However, within the accuracy of current exchange-correlation functionals it is hard to be certain regarding the ordering of energies of closely related structures. The green circles indicate the formation enthalpy and composition of alloys found stable after each generation of the evolutionary algorithm search.
The black line indicates the compositions and formation enthalpies of the final thermodynamically stable Al-Sc phases, forming the convex hull. The red dashed line shows the convex hull after the correct Al 2 Sc structure is added. The corresponding crystallographic information is given in Table 1. Al Sc are colored blue purple. Left panel: the phonon dispersion lines along the three high symmetry directions of the Al 3 Sc 2 Brillouin zone.
Left panel: the phonon dispersion lines along three high symmetry directions of the AlSc 3 Brillouin zone. Whilst in principle it is possible to conduct an evolutionary algorithm search with USPEX for finite temperatures and pressures to address the stability of alloy phases, computationally this would be a very costly and lengthy procedure.
A more practical approach to investigating the phase diagram for mixing of two species is provided by the cluster expansion method 38 , provided the structure of the alloy is known. It can be effectively combined with semi-grand canonical Monte Carlo simulations 39 to investigate the phase stability over a temperature and concentration range. However, even this approach becomes impractical for the whole Al-Sc diagram. Namely, the cluster expansion is an appropriate tool for the Al- and Sc-rich parts of the diagram, to address the stability of the isostructural solid solutions based around the fcc and hcp crystal systems, respectively.
Given the different crystal systems of the Al 2 Sc, Al 3 Sc 2 and AlSc phases with varying atomic coordinations in the middle of the diagram, a separate cluster expansion would be needed for each phase, which would not only be impractical, but would severely diminish the predictive power of the method. At low temperatures the dominant thermal contribution will be from the vibrational free energy, provided the enthalpy of ordering is appreciable, while the entropy of disorder will play an increasing role as the temperature rises.
In the case of the Al 3 Sc AlSc compositions, for example, the eight ten structures that are related to the most favorable L1 2 B2 structure by permutations exhibit 0.
Therefore, at moderate temperatures one needs to consider only vibrational lattice excitations. The vibrational free energies, obtained from the phonon partition function, have been calculated to address the relative phase stability at elevated temperatures. The free energy F vs. It is clear that the vibrational contributions do not help to stabilize the Al 3 Sc 2 phase at elevated temperatures, since the slope of the AlSc free energy line is visibly more negative than that of either Al 2 Sc or Al 3 Sc 2.
The enthalpy of formation for the six Al-Sc phases, corrected for the zero point vibrations, is shown in the right panel of Fig. At all temperatures considered the free energy of formation for Al 3 Sc 2 i. In fact, as the temperature rises, this point becomes further above the hull. Therefore, the conclusion is that the predicted Al 3 Sc 2 phase is thermodynamically unstable with respect to disproportionation, albeit marginally so.
In contrast, the stability of the predicted AlSc 3 phase increases with temperature.
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Prediction of novel alloy phases of Al with Sc or Ta
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In metallurgy , a non-ferrous metal is a metal, including alloys , that does not contain iron ferrite in appreciable amounts. Generally more costly than ferrous metals, non-ferrous metals are used because of desirable properties such as low weight e. For example, bauxite is used as flux for blast furnaces , while others such as wolframite , pyrolusite and chromite are used in making ferrous alloys. Important non-ferrous metals include aluminium, copper, lead , nickel , tin , titanium and zinc, and alloys such as brass.
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