Atomic-Scale Investigation of the Ti/AI(001) Interface: A Molecular Dynamics Simulation

摘要

The intermixing characteristics of Ti thin film deposited on AI(001) substrate at atomic level were investigated by molecular dynamics simulation. The intermixing at Ti/AI(001) interface was limited within only the topmost layer of the AI(001) substrate at 300 K with 0.1 eV incident energy of a Ti atom. The mixing characteristics for Ti/AI(001) such as layer coverage function and mixing length were significantly different from those of the transition metals (TM; Fe, Co, and Ni)/AI(001) systems. The different intermixing behavior can be explained in terms of local acceleration and incorporation energy barrier.