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[Display omitted] • The initial temperature is positively correlated with the diffusion coefficient. • The solid–liquid transition time of the system is affected by the cooling rate. • The lower the cooling rate, the easier the crystal structure formation. • The RDF analysis results are consistent with the visualization results. To analyze the various factors affecting the solidification organization of Al-Cu alloys, the melting and solidification processes of Al 0.67 Cu 0.33 alloy were simulated by the embedded atomic method (EAM) potential. It is found that the diffusion coefficient of the system keeps rising with the increasing initial temperature and relaxation time. It is a positive correlation between initial temperature, relaxation time and diffusion coefficient. The RDF analysis results are shown that as the cooling rate decreases, the crystal content of the solidified tissue increases and crystal structure characteristics of the system become more obvious. At the cooling rate of 1 × 1010 K/s, the percentage of system crystal compositions reaches 78.4%. The system shows obvious crystal structure characteristics. However, when the cooling rate was 1 × 1014 K/s, the crystalline content of the system is only 0.3% and shows obvious non-crystalline characteristics. It provides a theoretical basis for improving the properties and optimizing the microstructure of Al-Cu alloy. [ABSTRACT FROM AUTHOR]