Since recent years, the micro-electronic industry changes the material usage, design and structure, in order to satisfy the customer demands of the higher performance and smaller size. One of the examples is the change of the basic materials from Al/SiO2 to Cu/low-k in IC interconnect structure. As a
consequence, new reliability issues at device/product level have been discovered, and most of the failure modes have the characteristics of multi-scale: the failure of the um or nm induces the malfunction of the device/product. The conventional approach of the failure prediction can be achieved by the well-developed continuum scale theory, e.g., finite element method. Moreover, the nano-meter scaled simulation is demanded in order to link the macro physics to
the micro scale. This paper will demonstrate the capability of the molecular simulation of predicting the nano-scaled stiffness and atomic scale failure.