Learning nanomechanics of the ~1D-materials: wires, tubes and their siblings

Boris Yakobson
Rice University
Materials Science

Material embodiments of a geometrical line become important building blocks in nanotechnology -- whiskers, wires, rods, beams, tubes and so forth. An assembly of atoms unlimited in one dimension, while strictly confined in two others yields a variety of structures of different physical properties. We investigate how their stability and responses to external forces depend on details of underlying chemical bonding between the atoms of C, B, N, or Si. Details of elastic and inelastic relaxation mechanisms as well as kinetics of yield and failure in nanotubes are explored using continuum, atomistic, tight-binding, and ab initio methods. What is the ground state structure, what are the primary structural defect-states, and how does the system evolve between them? Can such relaxation be turned backward? Can the failure be reversed into healing to restore the pieces and thus to “put Humpty Dumpty together again” in nanoscale? While modeling these materials processes, we also learn about the benefits and limitations of the methods employed.


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