Atomic-level shear stress-strain behavior of β-sn

Shear deformation of β-Sn along five different lattice orientations is studied at the atomic level. Simulated models are perfect β-Sn lattice without defects. To study the atomic behavior and constitutive relationship of β-Sn in shear, the β-Sn models are simulated by a molecular dynamics simulation package, LAMMPS, and the shear stress is computed by using virial stress. A modified embedded-atom method is employed for the β-Sn potential. The constant shear strain rate, 17.5 (%/ns), is applied. Simulation is conducted by using a canonical ensemble. To investigate thermal effects, the models are simulated at three different temperatures, 27, 127, and 227°C, and the results were compared with experimental data.