Structural transformation, amorphization, and fracture in nanowires: A multimillion-atom molecular dynamics study

Walsh, Phillip; Li, Wei; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Saini, Subhash
May 2001
Applied Physics Letters;5/21/2001, Vol. 78 Issue 21, p3328
Academic Journal
Multimillion-atom molecular dynamics simulations of silicon diselenide nanowires are used to study mechanical properties and changes in nanowire structure under strain. The nanowires transform from a body-centered orthorhombic structure to a body-centered tetragonal structure under uniaxial strain, which causes an unexpected elongation in one of the transverse directions. For larger strains, the nanowires undergo a process of local amorphization, followed by fracture at one of the resulting crystalline-amorphous interfaces. The critical strain for fracture is 15%. Local temperature and stress distributions after failure are interpreted in terms of the local amorphization. © 2001 American Institute of Physics.


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