Molecular Dynamics Simulation of Thin Film Depositions on Plane Substrates and in Vias

该项目是一个多学科、校企合作的AMPP合作研究项目，旨在开发一种分子动力学（MD）模拟工具，用于创造和开发新的薄膜技术，改进旧的薄膜技术，研究工艺参数对薄膜结构及其机电性能的影响。该MD模型的基本特征是：合适的势函数；邻原子力评估和排序的高效算法高阶自适应时间隔积分方案；适当的温度控制算法和改进的局部和平均膜应力计算方法。它可以模拟平面基底上的三维薄膜沉积和器件钝化金属化的过孔。通过允许周期性边界条件变化，该模型可以显示衬底条件的影响，例如外部应力和温度。通过改变沉积原子的描述，可以研究气体杂质和离子轰击的影响。本文还提出了一种混合方法，即从平面和角的结果中建立通孔解。两种不同的策略，即使用大型并行计算机和在工作站集群上进行分布式计算，将用于大量粒子的计算。对PI的预测将与从IBM和at&t研究实验室获得的实验数据进行比较。在此模拟程序的帮助下，可以在计算机上设计沉积过程，并可以预测一系列结构均匀、性能一致的薄膜生长的优化条件。合适的可视化软件可以将进化过程显示在监控屏幕上，并可将其录像以供进一步分析。这项研究将是分子动力学理论应用于微纳米技术方向上的重要一步，这是一个未来显著增长的领域。* * *

9303007 Prasad This project is a multidisciplinary, university-industry AMPP collaborative research program to develop a molecular dynamics (MD) simulation tool which can be used to create and develop new thin film technologies, improve the old ones, and study the effect of process parameters on film structure and its mechanical and electrical properties. Essential features of this MD model are: a suitable potential function(s); efficient algorithms for force evaluation and sorting of neighbor atoms; higher-order, adaptive time-interval integration schemes; an appropriate temperature control algorithm and an improved method for calculations of local and average film stresses. It can simulate three-dimensional thin film depositions on plane substrates and in vias for metallization of passivation of devices. By allowing the periodic boundary conditions to vary, this model can demonstrate the effect of substrate conditions, e.g., external stresses and temperature. The effect of gas impurity and ion bombardment can be studied by varying the descriptions of the deposited atoms. A hybrid approach where a via solution is built from the results for plane surfaces and corners is also proposed. Two different strategies, use of a massive parallel computer, and distributed computing on a cluster of workstations will be developed for computations for a large number of particles. Predictions of the PI will be compared with the experimental data obtained from the IBM and AT&T research laboratories. With the help of this simulation code, a deposition process can be designed on a computer and a range of optimized conditions for the growth of thin films of uniform structure and consistent properties can be predicted. A suitable visualization software can display the evolution process on a monitor screen which can be video recorded for further analysis. This research will be a major step in the direction of using molecular dynamics theory for micro-and nano-technolo gy, an area of significant future growth. ***