**Molecular dynamics simulation of the tensile mechanical behaviors of
axial torsional copper nanorod**

L Xiao and JC Zhang and YY Zhu and TL Shi and GL Liao, JOURNAL OF NANOPARTICLE RESEARCH, 21, 169 (2019).

DOI: 10.1007/s11051-019-4609-z

The tensile mechanical behaviors of axial torsional copper nanorods with
the diameter of 5-6.5nm are investigated systematically by molecular
dynamics simulation. When increasing the angle of torsion loading, the
initial stress gradually departures from the near-zero state, and the
elastic modulus remains essentially constant. The tensile yield is
closely related to the surface deformation reflected by the average
potential energy of surface atoms (Pe(Surf)). In spite of varied torsion
loading, the Pe(Surf) of nanorods are promoted to a similar critical
level by the torsion and tension, and then fall abruptly indicating the
nanorods yield. For the nanorods with **001** orientation in long axis,
the rotation loading improves the Pe(Surf) at the start of tension and
makes dislocation nucleation occur easily, leading to the decline of
tensile yield strength. For the **110** orientated nanorods, the Pe(Surf)
rise induced by the torsion is relatively small and quite close to the
range size of the critical level, conducing to the insignificant
fluctuation of the tensile yield stress. Meanwhile, lowering the
temperature, enlarging the aspect ratio, and shrinking the size can
lighten the yield stress descend of **001** orientated nanorods in
different extents. At a constant temperature, the Pe(Surf) differences
between the Pe(Surf) at yield moment and initial Pe(Surf) without any
loadings for all **001** orientated nanorods disperse in a narrow range,
no matter how the aspect ratio and size change. This work contributes to
understanding the mechanical properties and yield mechanisms of the
nanorods under the torsion-tension combined loading.

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