Simulations of Structural Transition of Ti75Al25 under High Pressure

The structural transitions of the rapidly cooled Ti75Al25 under high pressures were studied by using molecular dynamics simulations. This work gives the structural properties, including the potential energy, pair-correlation function, Honeycutt-Andersen (HA) and Voronoi indices, and temperature dependence. Our results indicated that the liquid Ti75Al25 was frozen into glass state at the temperature about 300 K under different pressures during the same quenching processes. With increasing of pressure, the glass transformation temperature (Tg) become high. The icosahedral and defect icosahedral clusters increase as the temperature decreases under different pressures. But the icosahedral cluster increases with the increasing pressure and defect icosahedral clusters keeps invariability at 300 K.