Melting temperature of Ti and TiAl nanoparticles in vacuum and in Al matrix depending on their diameter: molecular dynamics study

Abstract

The dependence of the melting temperature of Ti and TiAl nanoparticles on their diameter in vacuum and in Al matrix was studied by the method of molecular dynamics using EAM potentials of Zope and Mishin. Particles with a diameter of 2.5 to 12 nm were considered. The obtained values of the melting point are in good agreement with the approximation curves constructed on the basis that the decrease in the melting temperature is proportional to the ratio of the surface area of the particle to its volume. Wherein the values of the melting temperature of Ti and TiAl particles in the aluminum matrix turned out to be lower than those of particles in vacuum, which is explained by the smearing and disordering of the interface due to mutual diffusion. As the size of particles in vacuum and in aluminum increased, the values of their melting points tended to the same value, which is explained by the decrease in the role of the diffusion-blurred interface with an increase in the particle diameter. The particles began to melt from the surface. The velocity of movement of the melting front depended on temperature and increased with increasing temperature. In the case of particles in aluminum matrix, at temperatures close to the particle melting point, mutual diffusion was significantly accelerated due to melting of the particle boundary layer. Al atoms penetrating into the particle accelerated the movement of the melting front, rapidly occupying the next destroyed layer of the particle.