INVESTIGATION OF MELTING POINT AND FORMATION OF SUPERSTRUCTURE B2 OF INTERMETALLIDE NIAL BY THE MOLECULAR DYNAMICS METHOD

Mikhail D. Starostenkov ¹ Nguyen Trong Hoang Trung ^1,2 Hoang Sy Minh Phuong ^1,2

¹Department of Physics, I.I. Polzunov Altai State Technical University, Barnaul, Russia
²Department of Nuclear Engineering and Radiological Sciences, Nuclear Research Institute, Da Lat, Vietnam

The melting point at zero pressure of intermetallide NiAl with superstructure B2 was studied by the molecular dynamics method. The software product LAMMPS was used, the complex with potentials of atoms interaction obtained from the embedded atom model, according to the method of Y. Mishin et al. The basic simulation procedures were carried out in the presentation of a single-phase PVT ensemble. The results were analyzed using the software complex Ovito. Investigations of the simulation block of intermetallide NiAl crystal were carried out starting from a temperature of 400 K to a temperature of 2400 K (above the melting point). At this temperature, disordered structures with nuclei of phases of fcc, hcp, bcc and icosahedral phases were formed, the order of the B2 superstructure was absent. During the cooling process, the appearance of elements of the phase of the superstructure B2 was detected at a temperature of 1840 K. In the paper it was demonstrated that the temperature-time diagram of the superstructure B2 formation in the proposed model is sufficiently substantiated.