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. ***
