Energies and Dynamics of Defects in Copper and Aluminum ULSI Interconnects

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9520371 Atlas This project is part of the Computational Approaches to Real Materials (CARM95) program. The Division of Materials Research, Division of Advanced Scientific Computing, and Division of Mathematical Sciences are all supporting this research. The investigator is collaborating with researchers at Sandia National Laboratory and Los Alamos National Laboratory, and the computing will take place on the University of New Mexico parallel supercomputer located in Kihei, Hawaii. The project focuses on the microscopic properties of copper and aluminum grain boundaries and defects, and the impact of substitutional impurities and vacancies on the chemistry of these intergranular interfaces. The work is motivated by the failure of Cu and Al interconnects used in semiconductor chips. These problems arise from a phenomenon called electromigration in which the electron wind caused by high current densities results in the formation of voids that diffuse and aggregate along grain boundaries, ultimately forming cracks in the metal and leading to catastrophic failure. These calculations represent some of the largest ab initio materials calculations ever attempted. The investigator is writing the parallel molecular dynamics code using the portable, parallel C++ class library that she has developed in collaboration with the Object-Oriented Particle Simulation Project at the Los Alamos Advanced Computing Laboratory. The defect physics is coupled across quantum and mesoscopic length scales through successive ab initio refinements of the interatomic forces used in dynamic simulations. %%% This project is part of the Computational Approaches to Real Materials (CARM95) program. The Division of Materials Research, Division of Advanced Scientific Computing, and Division of Mathematical Sciences are all supporting this research. The investigator is collaborating with researchers at Sandia National Laboratory and Los Alamos National Laboratory, and the computing wil l take place on the University of New Mexico parallel supercomputer located in Kihei, Hawaii. The project is motivated by the failure of copper and aluminum interconnects used in semiconductor chips. The project simulates defects in these materials and how they evolve in the presence of high electric currents, eventually leading to failure resulting from small cracks. These calculations represent some of the largest first- principle materials calculations ever attempted. A better understanding of the atomic-level principles that apply in the simulations will help to design interconnects that have improved properties. ***