Molecular Dynamics Simulation of Diffusion of Fe in HCP Ti Lattice

Diffusion of a single Fe atom in a defect free hcp Ti lattice was studied using molecular dynamics (MD) simulation. Modified Embedded Atom Method potentials derived by Sa et al. (Scripta Mater 59:595, 2008) were used for carrying out the MD simulations. These potentials were verified by estimating the physical properties of the Fe–Ti system such as cohesive energy, bulk modulus and the shear constants. Fe atom trajectory in Ti lattice was traced in the temperature range of 500–900 °C. Diffusivity of Fe ( $$ D_{Fe} $$ ) atom in Ti lattice was obtained from the estimation of mean square displacement for total time of simulation at each temperature. $$ D_{Fe} $$ at 900 °C was obtained as 7.784 × 10−15 m2/s. From the Arrhenius analysis of $$ \ln D_{Fe} $$ versus temperature, the activation energy required for the diffusion of Fe atom in hcp Ti lattice was obtained as 117 kJ/mol.