Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo
Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo
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DOI：
10.1557/jmr.2017.482
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发表时间：
2018-04-13
影响因子：
2.7
通讯作者：
Kenny, Steven D.
中科院分区：
文献类型：
--
作者：
Lloyd, Adam L.;Smith, Roger;Kenny, Steven D.
使用反作用力场势以及分子动力学和自适应动力学蒙特卡罗 (AKMC) 模拟的组合来模拟 Ag 在 ZnO 上的生长。基于自适应格的 AKMC 模型被描述为一种扩展可模拟时间尺度和长度尺度的方法。针对格子和离格 AKMC 方法，讨论了重用先前发现的跃迁来减少计算时间。通过这些方法，模拟了超过 1 个单层银的生长，对应于高达 0.1 秒的实际沉积时间。结果表明，沉积的银在表面聚集体主要通过单原子运动，很少有协同运动。最初，银吸附原子不会聚集，银二聚体形成的能垒比它们分裂的能垒更大。第一层银生长为一系列相连的区域，而不是形成明确的中心对称岛。
The growth of Ag on ZnO was modeled using a reactive force field potential and a combination of molecular dynamics and adaptive kinetic Monte Carlo (AKMC) simulations. An adaptive lattice-based AKMC model is described as a method of extending timescales and length scales that can be simulated. Reusing previously found transitions to reduce computational time is discussed for both the lattice and off-lattice AKMC approaches. With these methods, growth of over 1 monolayer's worth of Ag is simulated corresponding to a real deposition time of up to 0.1 s. The results show that the deposited silver aggregates on the surface through mainly single atom moves with few concerted motions. Initially silver adatoms do not agglomerate and the energy barriers for silver dimers to form are larger than for them to break apart. The first layer of silver grows as a series of connected regions rather than forming well-defined centro-symmetric islands.