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- W2077423926 abstract "The mechanism of strain relief for a tensile strained diamond-structure silicon-atom system containing an initial cut is considered theoretically. Molecular dynamics and molecular mechanics simulations were employed as simulation methods. Loading under finite-temperature conditions starts cleavage crack initiation. Simulations made using tight-binding density functional molecular dynamics favour the traditional mechanism of brittle crack initiation. In this process, bonds are broken entirely at the tip of the cut. Under specific conditions, molecular dynamics simulation can lead to the formation of new stable structures. This transformation is associated with bond switching. The results for the bond-bending force from the energy models are compared and its influence on the results of the simulations is discussed." @default.
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- W2077423926 date "2001-01-31" @default.
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- W2077423926 title "Simulations of strain relief at the crack tip in silicon" @default.
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- W2077423926 doi "https://doi.org/10.1088/0953-8984/13/7/307" @default.
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