The emergence of a heterostructure of the intermetallic phases in the process of SH-synthesis simulation in a nonstoichiometric nanoscale layered Ti-Al system

Abstract

Computational experiments (CEs) have been carried out to simulate the propagation of the combustion wave of the SH-synthesis process in a package of alternating nanosized layers of crystal lattices of Ti and Al atoms by the «molecular dynamics» method. By means the LAMMPS package performing parallel computing the computational experiments (CEs) have been carried out. The “embedded atom” model (EAM) for the interatomic interaction potential was used. The two structures of Ti-Al system with various quantities of atoms and nonstoichiometric ratios have been studied. The sets of temperature and density profiles along the layered structure at successive instants of time (up to 16 ns) have been calculated. In addition, the corresponding sets of vertical cross-sections of the distributions of atoms and various types of elementary cells (fcc, hcp, bcc, etc.) have been calculated. The emergence of heterostructure of intermetallic phases in the Ti-Al system with 453974 atoms and the nonstoichiometric ratio of 1.23 has been detected.