Investigation on sintering processes and mechanical properties of Ti Ta alloys by molecular dynamics simulation.

The aim of this work was to introduce an EAM potential function to describe the sintering kinetics of Ti–Ta alloys by molecular dynamics simulation to understanding the dynamics behavior during the Ti–Ta alloys sintering process. The potential energy and Lindemann index during heating were calculated and the evolution of local crystal structure, during heating was characterized. The results showed that the size of Ti and Ta nanoparticles had a great significant impact on the melting point of Ti–5Ta (wt%) alloys. To further verify the suitability of the EAM potential function in determining Ti–Ta alloys mechanical properties, the elastic modulus of Ti–5Ta (wt%) alloys was determined both experimentally and by molecular dynamics simulation. The experimental measurements and simulation calculations were in good agreement with each other, demonstrating the accuracy of the EAM potential function. This work provides ideas and guidance for further improving the potential applications of Ti–Ta alloys.