Kinetic Monte Carlo simulation of the electrodeposition of polycrystalline copper: Effects of substrates and deposition parameters on the microstructure of deposits
Kinetic Monte Carlo simulation of the electrodeposition of polycrystalline copper: Effects of substrates and deposition parameters on the microstructure of deposits
复制标题
DOI：
10.1016/j.electacta.2013.02.112
复制
发表时间：
2013-05-01
影响因子：
6.6
通讯作者：
Conway, Paul P.
中科院分区：
文献类型：
--
作者：
Liu, Jun;Liu, Changqing;Conway, Paul P.
二维横截面多晶格动力学蒙特卡罗 (2DCSP-KMC) 模型已开发用于模拟多晶铜在铜或金基板上的电沉积。事实证明，该模型能够捕捉沉积参数的影响，包括施加的电极电位、Cu2+离子浓度和温度对所得沉积微观结构、晶粒密度、晶粒尺寸、晶粒尺寸方差和晶界取向差分布的演变。从单个晶粒的各种形态中抽象出三种单元形状，即漏斗状、柱状和金字塔状，这是晶粒与其相邻晶粒生长之间的竞争所产生的，以描述沉积参数对沉积微观结构的影响。已经讨论了这些效应对底物的依赖性的基本原理，并将其归因于每个 KMC 步骤中可能的 KMC 事件之间的竞争。 (C) 2013 Elsevier Ltd. 保留所有权利。
A two-dimensional cross-sectional poly-lattice kinetic Monte Carlo (2DCSP-KMC) model has been developed for simulation of the electrodeposition of polycrystalline copper on either a copper or gold substrate. The model has proved capable of capturing the effects of the deposition parameters, including the applied electrode potential, the concentration of Cu2+ ions and the temperature on the resultant deposit microstructure, the evolution of the grain density, the grain size, the variance of grain size and the grain boundary misorientation distribution. Three unit shapes namely the funnel like, columnar and pyramidal shapes, resulting from the competition between the growth of a grain and its neighbouring grains, are abstracted from a variety of morphology of individual grains to describe the effects of the deposition parameters on the deposit microstructure. The fundamentals of the dependence of these effects on substrate have been discussed and ascribed to the competition amongst the possible KMC events at each KMC step. (C) 2013 Elsevier Ltd. All rights reserved.