Thermal and Microstructural Analysis of Intermetallide Synthesis in the Ni-Al Layered-Block Atomic Structure Based on the Computer-Aided Simulation of SHS

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The paper presents the results of thermal and microstructural analysis of SH-synthesis of intermetallic compounds in the layered-block atomic structure of Ni-Al based on computational experiments on computer simulation of the SHS process. The layered block structure consists of five superimposed elongated layers. Each layer contains 6 pairs of blocks of two different types (i.e. 12 blocks). The block of the first type is a crystal lattice of Ni atoms and the block of the second type is a crystal lattice of Al atoms. In odd layers, pairs of blocks (Ni, Al) follow one after another. In even layers, pairs follow each other in the transposition form (Al, Ni). Computational experiments were carried out on a cluster of 15 PCs using the LAMMPS package in the version of parallel computing based on the method of molecular dynamics simulation. Among the computational experiments results, one should note the “pulsating (oscillatory)” mode of propagation of the SHS combustion wave, which is confirmed by the calculated sets of temperature and density profiles of the substance.