Atomistic simulation toward real-scale microprocessor circuits

CF Hou and AQ Zhu and MC Zhao and S Zhang and YH Ye and YF Huang and J Xu and W Ge, CHEMICAL PHYSICS LETTERS, 791, 139389 (2022).

DOI: 10.1016/j.cplett.2022.139389

A highly efficient and novel atomistic simulation framework is first established for the thermal and mechanical behaviors of a whole microprocessor chip or its constituent functional modules, important for the performance and reliability of high-end microprocessor circuits. The largest simulated module contains about 55.3 thousand nano-transistors with around 107 billion atoms. Traditionally, the macroscopic continuous methods are difficult to treat nanoscale factors such as doping, thin dielectric layer, surface and interface in the nano-transistor devices, while the microscopic quantum mechanics method can only calculate one or several nano-transistors. This proposed simulation method realizes the integrated treatment of the above nanoscale factors and complex gate layout by coupling multiple interatomic potential models for different materials and designing efficient parallel algorithms, and bridges the mesoscale simulation gap between the aforementioned macroscopic and microscopic methods. The development provides the first atomic-scale simulation framework for predicting and modulating the thermal behavior of a microprocessor circuit or its functional module, which paves an exciting way to the atomic-resolution design of novel high-performance microprocessor chips in the post-Moore era.

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