凹槽形Cu衬底上同质外延生长的分子动力学模拟

摘要

Application of molecular dynamics simulation in different engraved with “deep / wide” for the rectangular crosssection groove and the Cu substrate on the epitaxial growth process of homogeneous using embedded- atom method model among atoms (EAM). Simulation results show that the “depth/width” of the groove and deposition of particles to the incident angle θ of the grain boundary and V → / V ↑ influence, with the incident θ can be increased with the increase of it, with the incident V → / V ↑ can be decreased; When the temperature is 1 000 K, the “depth / width” is 1/2, a better film can not be formed, thin film epitaxial growth direction of the surface of all vertical. When the “depth / width” is 1/1, the incident can be formed at 10 eV better film.%应用分子动力学方法模拟在刻有不同"深/宽"且截面为矩形凹槽的Cu衬底上进行同质外延生长的过程.原子间采用嵌入原子方法(EAM)模型.模拟结果表明,凹槽的"深/宽"及沉积粒子的入射能对晶界倾角θ和V→/V↑产生影响,θ随入射能增大而增大,V→/V↑随入射能增大而减小;在1 000 K温度时,"深/宽"为1/2时,不能形成较理想的薄膜,薄膜表面外延生长方向全部为竖直方向;而在"深/宽"为1/1,入射能为10 eV时,能形成较理想薄膜.