Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study

In this study, molecular dynamics simulations are employed to study the influencing factors such as doping concentration, number of atoms, and temperature on the structural characteristics, phase transition, and crystallization of Fe1-x-yNixCoy alloy. The results show that Fe1-x-yNixCoy alloy always exists with three metals, Fe, Ni, and Cu, which are distributed quite evenly according to the ratio of tap phase concentration. In Fe1-x-yNixCoy alloy, there are always six types of links, Fe–Fe, Fe–Ni, Fe–Co, Ni–Ni, Ni–Co, and Co–Co. Calculated results showed with the increases in the doping concentration, the length of links (r) has a constant value and the height g(r) of the Radial Distribution Function (RDF) has a modified value. The process of increasing the concentration of Fe doping, and reducing the concentration of Co doping leads to an increase in crystallization, a decrease in the size (l) of the alloy, and the total energy of the system (Etot) increases and then decreases. Similarly, increasing the number of atoms leads to an increase in crystallization, but with an increase in temperature, the crystallization process decreases (that corresponds to the change in the number of structural units for the Face-centered cubic (FCC), Hexagonal Close-Packed (HCP), Body-centered cubic (BCC), and Amorphous (Amor)). The obtained results serve as a basis for experimental research in developing new magnetic materials in the future.