TiN薄膜生长的无格点Kinetic Monte Carlo模拟

Off-Lattice Kinetic Monte Carlo Simulation of Initial Stage of TiN Film Growth

本文介绍了采用无格点Kinetic Monte Carlo(KMC)方法,模拟TiN薄膜在TiN(001)基底表面上外延生长的仿真结果。在此无格点KMC方法中,使用了Dimer算法在势能面中搜索鞍点和低能盆底。仿真的结果证实,此无格点KMC方法对于仿真二元薄膜外延生长是有效的。本文中还讨论了无格点KMC的计算量问题、运算过程中Dimer的初始位置问题和势能面中浅盆底问题。

Off-lattice kinetic Monte Carlo （KMC） simulation of the initial growth stage of TiN film on TiN （001） was performed. The saddie points and basins on the potential energy surface are tentatively located with the Dimer algorithm. The preliminary simulated results show that the off-lattice KMC works well to simulate epitaxial growth of binary films.