Energies and Dynamics of Defects in Copper and Aluminum ULSI Interconnects

9520371地图集本项目是真实材料计算方法(CARM95)计划的一部分。材料研究部、高级科学计算部和数学科学部都在支持这项研究。研究人员正在与桑迪亚国家实验室和洛斯阿拉莫斯国家实验室的研究人员合作，计算将在位于夏威夷基黑的新墨西哥大学并行超级计算机上进行。该项目重点研究铜和铝晶界和缺陷的微观性质，以及代位杂质和空位对这些晶界化学的影响。这项工作的动机是半导体芯片中使用的铜和铝互连线发生故障。这些问题是由一种称为电迁移的现象引起的，在这种现象中，高电流密度引起的电子风会导致空洞的形成，这些空洞沿着晶界扩散和聚集，最终在金属上形成裂纹，导致灾难性的破坏。这些计算代表了有史以来尝试过的最大的从头算材料计算。这位研究人员正在使用她与洛斯阿拉莫斯高级计算实验室的面向对象粒子模拟项目合作开发的可移植的并行C++类库来编写并行分子动力学代码。缺陷物理通过动态模拟中使用的原子间作用力的连续从头算精化，跨量子和介观长度尺度耦合。%此项目是真实材料计算方法(CARM95)计划的一部分。材料研究部、高级科学计算部和数学科学部都在支持这项研究。这位研究人员正在与桑迪亚国家实验室和洛斯阿拉莫斯国家实验室的研究人员合作，L将在位于夏威夷基黑的新墨西哥大学并行超级计算机上进行计算。该项目的动机是半导体芯片中使用的铜和铝互连发生故障。该项目模拟了这些材料中的缺陷，以及它们在高电流存在下如何演变，最终导致由小裂纹导致的故障。这些计算代表了有史以来最大的第一原理材料计算。更好地理解模拟中应用的原子级原理将有助于设计具有更好性能的互连。***

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. ***