Al–Ni–Ti thermodynamic database from first-principles calculations

Abstract

First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.