Chair of Applied Electrodynamics and Plasma Technology, Department of Electrical Engineering and Information Science, Ruhr University Bochum, 44780, Bochum, Germany.
Theoretical Electrical Engineering, Department of Electrical and Information Engineering, Kiel University, Kaiserstraße 2, 24143, Kiel, Germany.
Sci Rep. 2023 Mar 31;13(1):5287. doi: 10.1038/s41598-023-31862-8.
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions (e.g., particle emission, damage formation) appropriately. However, previous works focused on the establishment of AlN bulk potentials. Although for the third-generation charge-optimized many-body (COMB3) potential at least a single reference surface was taken into account, surface interactions are subject to limited reliability only. The demand for a revised COMB3 AlN potential is met in two steps: First, the Ziegler-Biersack-Littmark potential is tapered and the variable charge model QTE[Formula: see text] is implemented to account for high-energy collisions and distant charge transport, respectively. Second, the underlying parameterization is reworked by applying a self-adaptive evolution strategy implemented in the GARFfield software. Four wurtzite, three zinc blende and three rock salt surfaces are considered. An example study on the ion bombardment induced particle emission and point defect formation reveals that the revised COMB3 AlN potential is appropriate for the accurate investigation of plasma-surface interactions by means of RMD simulations.
可以通过反应分子动力学 (RMD) 方法研究 AlN 薄膜溅射沉积过程中的等离子体-表面相互作用。这需要一个相互作用势能，适当地描述所有物种以及壁相互作用（例如，粒子发射、损伤形成）。然而，以前的工作主要集中在建立 AlN 体相势能上。尽管第三代电荷优化多体 (COMB3) 势能至少考虑了一个参考表面，但表面相互作用的可靠性仍然有限。需要对 COMB3 AlN 势能进行修订，这可以分两步实现：首先，对 Ziegler-Biersack-Littmark 势能进行锥形化，并实现可变电荷模型 QTE[Formula: see text]，分别用于考虑高能碰撞和远程电荷输运。其次，通过在 GARFfield 软件中实现的自适应进化策略重新制定基本参数化。考虑了四种纤锌矿、三种闪锌矿和三种岩盐表面。通过离子轰击诱导粒子发射和点缺陷形成的实例研究表明，修订后的 COMB3 AlN 势能适用于通过 RMD 模拟准确研究等离子体-表面相互作用。
