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In this paper, molecular dynamics is applied to simulate the atomic packing structure, regional stress evolution and mechanical properties of a fantastic lattice and silicon crystal with a single vacancy defect on heating. In addition, their influences on the alter in Young’s modulus are also analyzed. The atomic simulations show that in the lower temperature variety, the existence of vacancy defects reduces the Young’s modulus of the silicon lattice. With the boost in temperature, the local anxiety distribution of the…