Large-scale atomistic modeling of nanoelectronic structures |
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Authors: | Nakano A Bachlechner ME Branicio P Campbell TJ Ebbsjo I Kalia RK Madhukar A Ogata S Omeltchenko A Rino JP Shimojo F Walsh P Vashishta P |
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Affiliation: | Dept. of Phys. & Astron., Louisiana State Univ., Baton Rouge, LA; |
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Abstract: | Large-scale molecular-dynamics simulations are performed on parallel computers to study critical issues on ultrathin dielectric films and device reliability in next-decade semiconductor devices. New interatomic-potential models based on many-body, reactive, and quantum-mechanical schemes are used to study various atomic-scale effects: growth of oxide layers; dielectric properties of high-permittivity oxides; dislocation activities at semiconductor/dielectric interfaces; effects of amorphous layers and pixellation on atomic-level stresses in lattice-mismatched nanopixels; and nanoindentation testing of thin films. Enabling technologies for 10 to 100 million-atom simulations of nanoelectronic structures are discussed, which include multiresolution algorithms for molecular dynamics, load balancing, and data management. In ten years, this scalable software infrastructure will enable trillion-atom simulations of realistic device structures with sizes well beyond μm on petaflop computers |
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