Application investigations of force fields for molecular dynamic simulations of medical aluminum particles

The phase transition of metals is a research hotspot in molecular dynamic (MD) simulation. With the increase of the development of MD, different force fields with different requirements have emerged, which helps to select the appropriate force field and also increases the difficulty of selection. In addition, previous studies have been affected by particle size, which affects the melting point accuracy. MD simulation of the melting and condensing behavior of Aluminum (Al) particles was carried out by using EAM force fields from different sources. The thermal behavior of phase transition was studied by means of potential energy, specific heat, MSD, FCC lattice number, etc. The melting and condensation process of 2–10[Formula: see text]nm cubic without boundary under the NPT system was simulated, and the steady-state simulation was discussed by means of an isometric temperature point. It is proved that the borderless simulation can completely eliminate the boundary effect. The parameter setting of efficient use of EAM is widely discussed by using this method, and the effectiveness of the EAM force field is compared, so as to improve the efficiency of scholars engaged in related research and avoid the difficult choice of force field files. The results show that the borderless simulation has quite high advantages in terms of phase transition potential energy and melting point, while the current EAM force field is inherently deficient in this kind of discussion, and the development of new force field is urgent.