Phase diagram is an essential tool for every alloy development process. Modern phase diagrams are typically calculated from the thermodynamic database based on the CALPHAD methodology. Building thermodynamic database is a time consuming and expensive process. With the help of the advancement in the computational materials science, the thermodynamic database development can be accelerated. In this work, we demonstrate that thermodynamic database for the Al-Nb-Ni ternary system can be constructed using exclusively data obtained from the first-principles calculations. The calculated phase diagram contains all the features that existed in the experimentally observed phase diagram. It is enabling the rapid development of the preliminary thermodynamic database that can be further refine with additional experimental data while reducing the number of experimental data required to achieve in the first place.

Created at: 2024-11-29 03:16:22 +0900 Updated at: 2026-10-20 04:33:31 +0900