Kornich G. Molecular Dynamics simulation of mass transfer in solids under effect of low energy ions

The dissertation is devoted to a molecular dynamics (MD) simulation of elementary modification of solid surfaces by atomic cascade relocations, generation of vacancies, interstitial and radiation- adsorbed atoms in pure Al, Ni, Cu crystals as well as in two layer Al/Ni and Ni/Al crystals, which were simulated by many body tight binding atomic potentials under low energy ion bombardment (15-100 eV) and different temperatures (0-750 K). The second aim of the work is the using the MD simulation for calculation of parameters of the ion mixing (IM) and radiation-enhanced diffusion (RED) models: sputtering and IM coefficients, mean drift velocities of recoils, depth distributions of vacancy and interstitial productions. Depth concentration profiles of pseudomarker in Cu and Ni crystals (IM and RED) at different temperatures and of low concentration Al marker in Ni crystal (IM) at room temperature were calculated using MD simulated parameters. The calculated results testify necessity of employment of the MDmethod to simulations of mass transfer and defect production at low energy ion bombardment.