Shearing single crystal copper in molecular dynamics simulation at different temperatures

• Shear stress–shear strain curves perform periodic along [1¯10] direction.
• Microtwins arose during shearing along [112¯] direction.
• Shear modulus decreases with increasing temperature.
• Shear modulus is insensitive to the size of shear model and shear direction.
• The classical description of shear modulus is still efficient at the nanoscale.

Molecular dynamics simulations using the embedded atom method (EAM) potential were carried out to study shear behaviors of single crystal copper at different temperatures. Shear tests were set in the (1 1 1) crystallographic plane along the [1¯10] and [112¯] directions, respectively. The period of shear stress–shear strain curves was observed when shear was set along the [1¯10] direction. Microtwins arose during the shear process along the [112¯] direction. Shear modulus obtained from the slop of shear stress–shear strain curves is on the level of 40.0 ± 1.5 GPa at 0 K and decreases with increasing temperature, and performs insensitivity to the size of shear model and shear direction. Simulation results also indicate that the EAM potential is adequate to describe the shear behaviors of single crystal copper. In addition, this work also shows that the classical description of shear modulus is still efficient at the nanoscale, which might suggest a simple and direct way to obtain shear modulus in atomic scale.