Molecular dynamics simulation of nanometer scale mechanical properties of hexagonal MgLi alloy

Nano mechanical behavior of MgLi nanowire is investigated under tension and compression to elicit property alteration due to Li alloying in Mg within hexagonal range. Embedded atom method (EAM) is employed to carry out present simulation work. Nanowire under consideration is supposed to be isotropic and mechanical behavior is uninfluenced by material texture. The elastic modulus, yield strength both in tension and compression is assessed with change in strain rate. Effects of temperature in tension and compression are studied. Results of present simulation work elicit serrated yielding under uniaxial tension, however, twin mediated deformation under compression is completely tuned with previously reported experimental works. This investigation bridges nanometer scale properties to microscale material response, which in turn can be applied for designing suitable robust processing routes of this material.