Abstract
The Al–Ni system has been intensively studied both experimentally and theoretically. Previous first-principles calculations based on density-functional theory (DFT) typically investigate the stable phases of this system in their experimental stoichiometry. In this work, we present DFT calculations for the Al–Ni system that cover stable and metastable phases across the whole composition range for each phase. The considered metastable phases are relevant for applications as they are observed in engineering alloys based on Al–Ni. To model the Gibbs energies of solid phases of the Al–Ni system, we combine our DFT calculations with the compound energy formalism (CEF) that takes the Bragg–Williams–Gorsky approximation for the configurational entropy. Our results indicate that the majority of the investigated configurations have negative energy of formation with respect to Al fcc and Ni fcc. The calculated molar volumes for all investigated phases show negative deviations from Zen’s law. The thermodynamic properties at finite temperatures of individual phases allow one to predict the configurational contributions to the Gibbs energy. By applying a fully predictive approach without excess parameters, an acceptable topology of the DFT-based equilibrium phase diagram is obtained at low and intermediate temperatures. Further contributions can be added to improve the predictability of the method, such as phonons or going beyond the Bragg–Williams–Gorsky approximation that overestimates the stability range of the ordered phases. This is clearly demonstrated in the fcc order/disorder predicted metastable phase diagram.
Highlights
The compound energy formalism (CEF) [1] is a well established framework used to modelGibbs energies as a function of temperature, composition and pressure
Initial magnetic moments were set to zero, as a comprehensive study of the effects of magnetism with exhaustive sampling of magnetic configurations for all considered phases would have required a large number of density functional theory (DFT) calculations and a corresponding treatment in the Calphad formalism that was beyond the scope of this work
The phase stability in the Al–Ni system was investigated using a DFT-CEF approach for the whole range of compositions
Summary
Gibbs energies as a function of temperature, composition and pressure. The knowledge of the Gibbs energies allows for the calculation of thermodynamic properties and equilibrium between phases. This procedure is used in the so called Calphad method [2] to obtain calculated phase diagrams. The Al–Ni system was selected due to its significant technological and theoretical importance. It is a prototype system for order–disorder transformations and the base system of Ni-based superalloys that are used in turbine blades for aviation and power generation [5,6]
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