Molecular Dynamics Simulation on Phase Transition of Ti-Al Alloy with Low Al Content

The beta ->alpha phase transition processes of Ti-5Al and Ti-10Al were studied by molecular dynamics simulation. The phase transitions of different Al contents were studied by the internal energy, radial distribution function and the contents of different structures. The evolution of the crystal structure during the phase transition was also observed and analyzed. The results show that the nucleation of Ti-10Al occurs faster than Ti-5Al, and Ti-10Al has a higher amount of precipitation of alpha phase; the phase transition process involves the shuffling of {110}(beta) and is accompanied by a distortion; the crystallographic relationship between new phase and parent phase accords with {0001}alpha//{110}(beta); stacking faults and twin crystals are easily formed to reduce the stress caused by the phase transition.