论文标题
重新访问ALN的电荷优化的多体相互作用潜力，以探索等离子表面相互作用
Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions
论文作者
论文摘要
可以通过反应性分子动力学（RMD）方法研究Aln薄膜溅射沉积过程中的等离子表面相互作用。这需要适当描述所有物种以及壁相互作用（例如粒子发射，损害形成）的相互作用潜力。但是，以前的作品着重于建立Aln散装潜力。尽管要考虑到第三代电荷精制的多体（comb3）潜力至少考虑到单个参考表面，但表面相互作用仅具有有限的可靠性。对经修订的Comb3 Aln电位的需求分为两个步骤：首先，Ziegler-Biersack-Littmark潜力是锥形的，可变电荷模型QTE $^+$分别用于说明高能量碰撞和远距离电荷运输。其次，通过应用Garffield软件中实施的自适应进化策略来重新设计基础参数化。考虑了四个Wurtzite，三个锌混合物和三个岩石盐表面。关于离子轰击引起的颗粒发射和点缺陷的一项示例研究表明，修订后的梳子3 ALN电位适合通过RMD模拟准确研究等离子体表面相互作用。
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$^+$ 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.
