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

The dataset repository consists of the codes and data related to DFT techniques Phase field methods The zip folder dft_calculations.zip consists of the codes and datasets related to DFT computations. The zip folder phase_field_modeling.zip consists of the input files and data related to phase field simulations. The engineering materials studied in this work are: Al-Cu-Ni alloy and Al2Cu, Al3Ni intermetallic compounds