Extension of the functionality of the software for MD-simulation of the SH-synthesis of intermetallides in Ni-Al and Ti-Al nanosystems

Abstract

The subject of research: the methodological and functional capabilities of specialized software packages of free access LAMMPS and OVITO and author's programs used for simulation of SHS-microkinetics in heterogeneous systems.
 Purpose of research: to increase information content, 3D-visualization, and adequate interpretation of the processes of structural-phase transformations at interfaces of the layered, layered-block nanoscale Ni-Al and Ti-Al systems.
 Methods and objects of redearch: the molecular dynamics simulation method implemented in the basis of the LAMMPS software package simulates the process of initiation and propagation of the SHS combustion wave in the systems under study, and using the OVITO package, 3D-visualization of the processes of dissolution, diffusion, and motion of the SHS combustion wave front is carried out.
 Main results of research: it is shown that the development by the author of software modules for calculating one-dimensional temperature and density profiles of the synthesized material along the direction of combustion wave motion, as well as for calculating and visualizing the 3D-structure of the distribution of synthesized intermetallic interlayers at the interface in nanoparticles with the Ni-Al "core-shell" structure (and similarly for Ti-Al) allows, in contrast to the OVITO package, to detect heterophase intermetallic structures in such systems. As a result of a large series of computational experiments on simulation of microkinetics in the studied nanoscale Ni-Al and Ti-Al systems, it has been established that the software package created by the author with support for parallel computing, which, in addition to the licensed packages LAMMPS and OVITO, integrates author's software modules, has new broader functionality in the methodological aspect of the study of the problems of physical chemistry of the SHS process and is a vivid example of the created software engineering tools in this area of research.