Embedded-atom method potential for Ti2AlNb alloys

Molecular dynamics simulation is an effective computer simulation method. However, owing to the lack of suitable interatomic potential of multicomponent alloys, the application of molecular dynamics simulation is limited. The development of interatomic potential of multicomponent alloys has always been challenging. In this work, under the framework of EAM model, a construction method of interatomic potential suitable for ternary ordered alloys is proposed, and a new interatomic potential of Ti2AlNb alloys suitable for atomic-scale mechanical behavior simulation is developed. The potential can well reproduce the elastic constants of B2-Ti2AlNb, unrelaxation vacancy formation energy, substitutional atom formation energy, transposition atom formation energy, surface energy and cohesive energy of three ordered phase (B2, D0(19) and O phases) in different volumes. To further test the potential functions, 1) the E-V curve of B2 phase is calculated, and the result is well consistent with Rose curve; 2) the melting transformation process of B2 phase is studied by molecular dynamics simulation, and the results roughly reflect the experimental fact. The present work provides a way to develop the interatomic potential of multicomponent alloys, and a option for the workers who simulate and calculate the Ti2AlNb alloys as well.