The rapid solidification of Ti₃Al: A molecular dynamics study

The rapid solidification of Ti3Al was studied with the constant-pressure and constant-temperature molecular dynamics (NPT-MD) technique to obtain an atomistic description of glass formation and crystallization in the alloy. The embedded atom method (EAM) potential for the Ti-Al binary system recently developed by Zope and Mishin (2003 Phys. Rev. B 68 024102) was applied in the simulations. The effects of different cooling rates on the glass formation and crystallization of liquid Ti3Al were studied. In addition, the crystallization of the amorphous Ti3Al as a function of increasing temperature was also studied. The calculated internal energy change and radial distribution function during cooling and heating processes provided a good picture of the structural transformations, and the results were consistent with the results obtained experimentally.