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

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