Molecular Dynamics Investigation of the Mechanical Properties of Germanium Reinforced with Iron Nanoparticles at Different Speeds

Considering the wide application of germanium in nano devices and its high density compared to silicon and the possibility of its dislocation and diffusion in grain boundaries, improving its properties is of great importance. In this study, with the help of large-scale molecular dynamics method, improving the mechanical properties of germanium by passing spherical iron particles on it has been studied. In this simulation, the interatomic forces for germanium are defined as TERSOFF and for iron as EAM and the interactions between them are defined with the LJ potential. After balancing the system in the NPT ring and moving the iron nanoparticle at different speeds, a tensile test was performed with a strain rate of 0.01 1/ps. The results show that the van der Waals interaction between germanium and iron particles has been established. These interactions made the bonds between the atoms of germanium stronger, and the Young's modulus and ultimate stress of germanium reached 119 and 24 GPa, which were 10 and 9% better than pure germanium, respectively. Furthermore, by increasing the speed of iron nanoparticles up to the speed of 0.005 Angstroms per picosecond, the atomic attraction increases and this phenomenon causes more mechanical strength in the basic structure.