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

小行星9303007 该项目是一个多学科的大学-工业AMPP合作研究计划，旨在开发一种分子动力学（MD）模拟工具，可用于创建和开发新的薄膜技术，改进旧技术，并研究工艺参数对薄膜结构及其机械和电气性能的影响。 该MD模型的基本特征是：一个合适的势函数（S）;力的评估和排序的邻居原子的有效算法;高阶，自适应时间间隔积分计划;适当的温度控制算法和改进的方法计算局部和平均膜应力。 它可以模拟三维薄膜沉积在平面基板和通孔的金属化或钝化的设备。 通过允许周期性边界条件变化，该模型可以证明衬底条件的影响，例如，外部应力和温度。 气体杂质和离子轰击的影响可以通过改变沉积原子的描述来研究。 还提出了一种混合方法，其中通过解决方案是建立从平面表面和角落的结果。 两种不同的策略，使用一个大规模的并行计算机，和分布式计算的工作站集群将开发用于计算大量的粒子。 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。 借助该模拟代码，可以在计算机上设计沉积工艺，并且可以预测均匀结构和一致性能的薄膜生长的一系列优化条件。 合适的可视化软件可以在监视器屏幕上显示演化过程，该监视器屏幕可以被视频记录以供进一步分析。 这项研究将是将分子动力学理论应用于微纳米戈伊技术方向上的重要一步，这是一个未来有重大发展的领域。 ***

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. ***