Unraveling elastochemical effects in microstructural evolution of Al–Cu–Ni system through DFT-informed multi-phase field simulations.

Through the multi-phase field method, this research explores microstructure evolution within the Al–Cu–Ni system comprising Al-rich FCC, Al 2 Cu, and Al 3 Ni intermetallic compounds (IMCs). Notably, the Al 3 Ni exhibits substantial growth due to its higher free energy magnitude, while the Al 2 Cu phase diminishes within the FCC matrix. Additionally, this study investigates the impact of heterogeneous elastic effects on these microstructural changes. Density functional theory calculations were employed to determine temperature-dependent elastic tensor at a simulation temperature of 723 K. Initially both cases, simulations with elastic constants at 0 K and 723 K, start with identical grain areas. But by 21.45 ms, deviations notably intensify to 18.18% for single grains, underlining the importance of temperature-calibrated elastic tensor in the phase evolution driven by elastochemical effects. [Display omitted] • Temperature dependence of elasticity investigated via first principle calculations. • Bridging the scales with DFT-informed phase field model. • Elastochemical effects alter the evolution trajectories of Al 2 Cu, Al 3 Ni, and FCC phases. [ABSTRACT FROM AUTHOR]