Structural correlations at Si/Si3N4 interface and atomic stresses in Si/Si3N4 nanopixel-10 million-atom molecular dynamics simulation on parallel computers |
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| Affiliation: | 1. Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy, and Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803-4001, USA;2. Studsvik Neutron Research Laboratory, University of Uppsala, S-611 82 Nyköping, Sweden;3. Department of Materials Science and Engineering, University of Southern California, Los Angeles, CA 90089-0241, USA;4. Department of Physics, Southern University and A & M College, Baton Rouge, LA 70813, USA;1. School of Material Science and Engineering, Harbin Institute of Technology at Weihai, 264209 Weihai, China;2. School of Material Science and Engineering, Harbin Institute of Technology, 150001 Harbin, China;1. College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, People’s Republic of China;2. Department of Chemistry, Zhejiang University, Hangzhou 310027, People’s Republic of China;3. Research Institute for Soft Matter and Biomimetics, Department of Physics, Xiamen University, Xiamen 361005, People’s Republic of China;4. College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, People’s Republic of China;5. School of Medicine, Hangzhou Normal University, Hangzhou 310016, People’s Republic of China |
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| Abstract: | We have combined first-principle calculations of charge transfer at the Si/Si3N4 interface with the interaction potential models for bulk Si and Si3N4 to produce a model for the Si/Si3N4 interface. Using these interatomic potentials, million atom molecular dynamics simulations have been performed to characterize the structure of Si(111)/Si3N4(0001) and the Si(111)/a-Si3N4 interfaces. Ten million-atom simulations are performed using multiresolution molecular-dynamics method on parallel computers. Atomic stress distributions are determined in a 54 nm nanopixel on a 0·1 μm silicon substrate. Effects of surfaces, edges, and lattice mismatch at the Si(111)/Si3N4(0001) interface on the stress distributions are also investigated. Stresses are found to be highly inhomogeneous in the nanopixel—the top surface of silicon nitride has a compressive stress of +3 GPa and the stress is tensile, −1 GPa, in silicon below the inter-face. These simulation methods can also be applied to other semiconductor/ceramic interfaces as well as to metal/ceramic and ceramic/ceramic interfaces. |
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