The influence of the initiation’s conditions of the SH-synthesis of intermetallic compounds on the combustion parameters of the nanoscale layered composition Ti-15.82wt.%Al

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 layers of nanoscale crystal lattices of Ti and Al atoms by molecular dynamics method. In the LAMMPS package was used the interatomic interaction potential in the embedded atom model (EAM). Using the LAMMPS configuration with parallel computing, the following results of CEs were obtained: sets of temperature profiles along the layers of the structure at successive instants of time (up to 16 ns) and a corresponding sets of snapshots (vertical cross-sections of the atomic arrangement along the layers), as well as a table with the number and percentage of the content of various types of elementary cells (fcc, hcp, bcc, other) at the same instants of time. The influence of the initiation’s conditions of the SH-synthesis of intermetallic compounds on the combustion parameters of the nanoscale layered composition Ti-15.82wt.%Al was showed.