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Study of Bulk and Nanoscale Materials by Tight‐Binding and Path Probability Methods
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Tight-binding molecular dynamics simulations revealed that nanoscale materials have markedly different thermodynamic and mechanical properties from bulk counterparts, with edge dislocations in nanotubes creating stress concentrations that drive unique nanoplasticity. These nanoscale deformation mechanisms are directly relevant to understanding how plastic nanoparticles deform and interact with biological tissues at the cellular level.
The generalized tight‐binding molecular dynamics (TBMD) method is used to study the atomistic and mechanical properties of the nanoscale materials and the calculated properties are compared with those of the corresponding bulk materials. We report that the thermodynamic and mechanical properties of the nanoscale materials are quite different from those of the corresponding bulk materials. For instance, it has been found that the excess energies of dislocations in the small crystallites are very small and often take negative values due to the atomistic “image effects”. The edge dislocation in the carbon nanotubes, whose core is characterized by a pentagon‐heptagon pair is found to act as a center of the stress concentration and contribute to the peculiar nanoplasticity in the quasi‐one‐dimensional (1D) cylindrical structures. Using the path probability method (PPM) in the statistical physics, we also study the growth and microstructure of strained SiGe deposited films on Si(001) substrate, taking into account the composition gradient and influence of the strain filed at the heterojunction.
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