Modeling atomic layer deposition of alumina using reactive force field molecular dynamics
Modeling atomic layer deposition of alumina using reactive force field molecular dynamics
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DOI：
10.1557/s43580-022-00271-w
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发表时间：
2022-04
期刊：
影响因子：
0.8
通讯作者：
Devon Romine;R. Sakidja
中科院分区：
文献类型：
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作者：
Devon Romine;R. Sakidja
在这项研究中，我们利用反应分子动力学 (MD) 模拟来模拟原子层沉积 (ALD) 过程，该过程形成由非晶氧化铝制成的隧道势垒超薄膜。我们选择反应性 MD 方法而不是之前研究中使用的从头算分子动力学模拟，因为它的计算成本较低，能够在相对较长的模拟周期内进行建模，并且能够评估更大基底的基于原子的动力学。我们回顾了 ReaxFF 使用 LAMMPS 和阿姆斯特丹建模套件软件对 ALD 过程的两个表面反应的稳定前体和反应路径进行建模的能力。还对两种力场势模型进行了比较，以确定建模能力的缺陷所在。
In this study, we have utilized the reactive molecular dynamics (MD) simulations to model the Atomic Layer Deposition (ALD) process that forms an ultra-thin film of a tunnel barrier made of amorphous alumina. We chose the reactive MD approach over the ab-initio molecular dynamics simulation used in previous studies due to its lower computational cost, its ability to model over a relatively longer simulation period and its capability to assess atomistic-based dynamics for a larger substrate. We have reviewed the capabilities of ReaxFF to model stable precursors and reactions paths for two surface reactions of the ALD process utilizing LAMMPS and Amsterdam Modeling Suites software. A comparison of two force field potential models is also made in an effort to determine where deficiencies in the modeling capabilities lie.