The influence of the ignition conditions of the SH-synthesis of intermetallic compounds on the combustion parameters of the Ti-15.82wt.Al composition: computer simulation and computing experiments

摘要

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. The interatomic interaction potential in the embedded atom model (EAM) was used in the LAMMPS package. 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 the corresponding sets of snapshots (vertical cross-sections of the atomic arrangement along the layers), as well as a tables 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 Ti-15.82wt.%Al composition was showed. The ignition conditions of SHS that are provided the stable motion of the combustion wave in the SHS-sample were determined. And the ignition conditions of SHS with dominance of either TiAl or Ti3Al phase formation in the SHS products was also determined.