Vacancy and Temperature Effects on Mechanical Properties of Single-Crystal Bulk Mg2Si: A Molecular Dynamics Study

The mechanical properties of single-crystal bulk Mg 2 Si have been investigated using the molecular dynamics simulation method, in which a many-body potential energy function including bond and angle interactions is adopted to predict the mechanical properties. Virtual tension tests of specimens under different conditions, including Mg vacancy and temperature effects, were carried out by controlling the strain along the principal crystallographic direction. The simulation results show that single-crystal bulk Mg 2 Si exhibits a nonlinear elastic stress–strain response and the mechanical properties degrade significantly with increasing vacancy content. Moreover, the effect of temperature on the mechanical properties of single-crystal bulk Mg 2 Si is also discussed in detail.