Systematic First-Principles Investigations of the Nucleation, Growth, and Surface Properties of Al11RE3 Second-Phase Particles in Al-Based Alloys

At room temperature, Al alloys have excellent mechanical properties and are widely used in automotive, electronics, aerospace and other fields, but it is difficult to maintain this advantage in the middle and high temperature ranges. To address this issue, second-phase Al11RE3 (RE represents rare earth element) was introduced into a Al-Mg-RE alloy as its primary constituent. By incorporating RE elements as additives, this material exhibits exceptional mechanical and thermal properties at elevated temperatures. Based on first principles and quasi-harmonic approximation (QHA), the nucleation growth mechanism and surface properties of second-phase Al11RE3 were studied in this paper. The interfacial energy γα/β, strain energy ΔECS and chemical driving force ΔGV of Al11RE3 were obtained. Models1, 4, and 6 have better properties of para-site connections than inter-site connections. It is found that the resistances of particle nucleation, interface energy γα/β and strain energy ΔECS, first increase and then decrease with increased atomic number REs, but they are much smaller than the chemical driving force ΔGV. A reduced chemical driving force and a diminished nucleation radius R* are more favorable for the process of nucleation. The addition of Sc is the most unfavorable for nucleation, and La has the strongest nucleating ability, which gradually decreases as the atomic number of the lanthanide element increases. The nucleation ability of the Al11RE3 phase decreases with increasing temperature, which is consistent with the experiments. The nucleation radius R* also increases with increasing temperature, indicating that the nucleation ability decreases as the atomic number of the lanthanide elements increases. Since the smaller the nucleation radius R* the easier the nucleation, compared with model4 and 6, model1 has a smaller nucleation radius R* and the smallest increment. Thus, model1 is more prominent in the nucleation mechanism. In the particle growth study, the smaller the diffusion activation energy Q, the faster the diffusion rate in the Al matrix, and hence the higher the coiling rate, which promotes the growth of second-phase particles. The diffusion activation energy Q decreases sequentially from La to Ce and then increases with atomic number. The coarsening rate KLSW of the Al11RE3 phase in models1, 4, and 6 increased with increasing temperature, which promoted the growth of particles. This paper is intended to provide a solid theoretical basis for the production and application of aluminum alloy at high temperatures.