Molecular Dynamics Simulation of the Mechanical Properties of Single-Crystal Bulk Mg2Si

This paper reports a study of the mechanical behavior of single-crystal bulk Mg2Si by the molecular dynamics method in view of the effect of temperature and strain rate. A modified Morse potential energy function in which the bond-angle deformation has been taken into account is developed and employed to describe the atomic interactions to shed light on the mechanical properties. The stress-strain response of single-crystal bulk Mg2Si under uniaxial tensile loading is investigated at different temperatures (300 K to 1200 K) and different strain rates, respectively. Through comparison of the mechanical properties of single-crystal bulk Mg2Si at different temperatures and strain rates, it is found that the elastic modulus gradually decreases with increasing temperature, while the strain rate seems to have little effect on the mechanical properties of single-crystal bulk Mg2Si. Moreover, in contrast to conventional polycrystalline bulk Mg2Si, single-crystal bulk Mg2Si exhibits much better mechanical performance.