Molecular Dynamics Simulation of Diffusion of Fe in HCP Ti Lattice

摘要

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 A degrees C. Diffusivity of Fe () atom in Ti lattice was obtained from the estimation of mean square displacement for total time of simulation at each temperature. at 900 A degrees C was obtained as 7.784 x 10(-15) m(2)/s. From the Arrhenius analysis of versus temperature, the activation energy required for the diffusion of Fe atom in hcp Ti lattice was obtained as 117 kJ/mol.