Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases

A description of the martensitic transformations between the a, ß, and ? phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified embedded atom potential to a database of density-functional calculations yields an accurate and transferable potential as verified by comparison to experimental and density-functional data for phonons, surface and stacking fault energies, and energy barriers for homogeneous martensitic transformations. Molecular-dynamics simulations map out the pressure-temperature phase diagram of titanium. For this potential the martensitic phase transformation between a and ß appears at ambient pressure and 1200 K, between a and ? at ambient conditions, between ß and ? at 1200 K and pressures above 8 GPa, and the triple point occurs at 8 GPa and 1200 K. Molecular-dynamics explorations of the kinetics of the martensitic a-? transformation show a fast moving interface with a low interfacial energy of 30 meV/Å^2. The potential is applicable to the study of defects and phase transformations of Ti