Atomic-Scale Mechanism Investigation of Mass Transfer in Laser Fabrication Process of Ti-Al Alloy via Molecular Dynamics Simulation

Abstract

This article deals with a Ti-Al alloy system. Molecular dynamics simulation was used to simulate and explore the mass transfer behavior during the laser fabrication process at atomic scale. The research goal is to investigate the mass transfer mechanism at atomic scale and the movement of solute atoms during the laser fabrication process. The mean square displacement (MSD), radial distribution function (RDF), atomic number density, and atomic displacement vector were calculated to characterize it. The results show that the TiAl alloy is completely melted when heated up to 2400 K, and increasing the temperature past 2400 K has little effect on mass transfer. As the heating time increases, the diffusion coefficient gradually decreases, the diffusion weakens, and the mass transfer process gradually stabilizes. In Ti-Al binary alloys, the diffusion coefficients of different solute atoms are related to the atomic fraction. During the melting process, the alloy particle system has a greater diffusion coefficient than the elemental particle system.

Keywords

• molecular dynamics simulation
• mass transfer
• Ti-Al alloy
• high-throughput preparation for laser fabrication