DOI: 10.17587/prin.13.515-524

3D Visualization of Heterophase Intermetallic Structures Based on Computer Simulation of SHS in a Nanosized Ti-Al Layered-Block Structure

V. I. Jordan , PhD, Associate Professor¹, Leading Mathematician², jordan@phys.asu.ru, I. A. Shmakov , Senior Lecturer¹, ihammers.sia@gmail.com,
¹Altai State University, Barnaul, 656049, Russian Federation,
²Khristianovich Institute of Theoretical and Applied Mechanics, SB RAS, Novosibirsk, 630090, Russian Federation

Corresponding author: Vladimir I. Jordan, PhD, Associate Professor¹, Leading Mathematician²,
¹Altai State University, Barnaul, 656049, Russian Federation
²Khristianovich Institute of Theoretical and Applied Mechanics, SB RAS, Novosibirsk, 630090, Russian Federation, E-mail: jordan@phys.asu.ru

The paper presents the results of thermal and microstructural analysis of the SHS of intermetallic compounds in a nanosized atomic layer-block structure of Ti-Al, obtained using the freely available software packages LAMMPS and OVITO, as well as using the software of the authors of the paper. Using the LAMMPS package in the version of parallel computing, the software implementation of which is based on the "molecular dynamics" method, the SHS process is simulated. For 3D visualization of simulation results, the OVITO package is used. Among the results of microstructural analysis, noteworthy is the appearance of stable heterophase intermetallic structures during the SHS reaction, which were confirmed using the OVITO package and the software module developed by the authors for calculating a set of matter density profiles of the SHS-product. In heterophase intermetallic structures, it was possible to detect local features in the form of layered quasi-coherent intermetallic interlayers with the presence of two-dimensional defects in crystal lattices — twinning planes delimiting pairs of grains (twins) with symmetrical lattices reorientation.

Keywords: SH-synthesis, molecular dynamics method, Ti-Al reagent system, unit cell, layered block structure (LBS), temperature profile, density profile, heterophase intermetallic structure, lattice defect, twinning, parallel computing, LAMMPS and OVITO packages

pp. 515—524

For citation:
Jordan V. I., Shmakov I. A. 3D Visualization of Heterophase Intermetallic Structures Based on Computer Simulation of SHS in a Nanosized Ti-Al Layered-Block Structure, Programmnaya Ingeneria, 2022, vol. 13, no. 10, pp. 515—524