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Nanowire Stretching by Non‐Equilibrium Molecular Dynamics
Author(s) -
Heyes D. M.,
Dini D.,
Smith E. R.,
Brańka A. C.
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600861
Subject(s) - slipping , materials science , molecular dynamics , shear modulus , modulus , slip (aerodynamics) , nanowire , shear stress , shear (geology) , thermodynamics , shear matrix , composite material , mechanics , nanotechnology , chemistry , computational chemistry , geometry , physics , mathematics , amorphous metal , alloy
Non‐equilibrium Molecular Dynamics (NEMD) simulations of a stretched Lennard‐Jones (LJ) model single crystal nanowire with square cross‐section are carried out. The microstructural and mechanical properties are examined as a function of strain and strain rate. The instantaneous Poisson's ratio and Young's modulus are shown to be strongly time (strain) dependent from the start of the pulling process. The structural transformation as a result of straining initially involves the (100) layers moving further apart and then slipping at ca.45 owhen the shear slip stress along that direction is about 1% of the shear modulus, which is typical of plastic deformation of noble gas solid crystals, and in accordance with Schmid's law.