Abstract
The mechanism of strain relief for a tensile straineddiamond-structure silicon-atom system containing an initial cut isconsidered theoretically. Molecular dynamics and molecularmechanics simulations were employed as simulation methods. Loadingunder finite-temperature conditions starts cleavage crackinitiation. Simulations made using tight-binding density functionalmolecular dynamics favour the traditional mechanism of brittle crackinitiation. In this process, bonds are broken entirely at the tipof the cut. Under specific conditions, molecular dynamicssimulation can lead to the formation of new stable structures. Thistransformation is associated with bond switching. The results forthe bond-bending force from the energy models are compared and itsinfluence on the results of the simulations is discussed.
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