Molecular Dynamics Simulation of Fracture Behavior of Two-Dimensional silicon Germanium Structures: The Effect of Geometrical Defects and Crack Growth

Articles in Press

Authors

1 Department of Mechanical Engineering, Sha.C., Islamic Azad university, Shahrood, Iran

2 - Department of Mechanical Engineering, Faculty of Engineering, Hakim Sabzevari University, Sabzevar, Iran.

10.22044/jsfm.2026.17661.4061

Abstract

In this study, molecular dynamics simulations were performed using the LAMMPS software to obtain a more precise understanding of the mechanical behavior of silicon–germanium (SiGe) nanostructures. Accordingly, the mechanical properties of SiGe nanosheets were investigated over the temperature range of 100–900 K and in the presence of elliptical defects and their associated branched cracks. The results showed that these nanosheets exhibit higher strength in the armchair direction compared to the zigzag direction, and that increasing temperature leads to a continuous reduction in mechanical properties. It was also found that enlarging the radius of the geometrical defect decreases Young’s modulus and failure stress, while the extension of the branched crack originating from the elliptical defect has a significant effect on reducing fracture toughness and energy. Finally, the mechanical properties were optimized using the particle swarm optimization algorithm. These theoretical findings provide valuable insight into the influence of geometrical defects on the mechanical behavior of SiGe nanosheets and can be useful for defect engineering in two‑dimensional materials.

Keywords

Main Subjects

Journal of Solid and Fluid Mechanics

Articles in Press, Accepted Manuscript
Available Online from 24 August 2026

Files

Share

How to cite

Statistics