To further improve the mechanical properties of carbon nanotubes (CNTs) modified aluminum alloy (ZL105), the first principle was used to build the atomic structure of the alloy system and the alloy system was simulated by the VASP. After that, the heat treatment process of the cast aluminium alloy material with CNTs to enhance the alloy performance by the orthogonal experiment. The results of the research show that: (1) The energy status of the alloy system could be changed by adding the C atoms, but it did not affect the formation and structural stability of the alloy system, and the strong bond compounds formed by C atoms with other elements inside the solid solution structure can significantly affect the material properties. (2) The time of solid solution has the greatest influence on the performance of material that was modified by CNTs. The solution temperature and aging temperature were lower strength affection, and the aging time is the lowest affection. This paper provides a new research method of combining the atomic simulation with the casting experiment, which can provide the theoretical calculations to reduce the experiment times for the casting materials’ performance improvement.

In order to expand the application range of casting aluminum alloy ZL105, the stirring fusion casting method was used to add carbon nanotubes (CNTs) with different content and aspect ratio into the ZL105 aluminum matrix. And then the effect of the reinforcement on the mechanical properties of the alloy was compared and analyzed. The research results show that the tensile strength and hardness of the carbon nanotube composites with different contents will be improved, but to a certain extent the elongation of the composite material will be reduced, and there is an optimal addition amount. The mechanical properties of composite materials prepared by adding CNTs with relatively small length and diameter are better. There are different forms of reinforcement mechanisms for CNTs to reinforce cast aluminum alloys, and the improvement of composite material performance is the result of the combined effect of multiple strengthening methods. The research has made a meaningful exploration for the realization of carbon nanotube reinforced aluminum matrix composites under the casting method.