Effect of nanopore on mechanical characteristics of indium selenide membrane

TN Vu and V Pham and DB Luu and NH Tran and PTN Nguyen and BK Nguyen and QB Tao, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 47, 83 (2025).

DOI: 10.1007/s40430-025-05397-0

The atomistic deformation mechanisms and mechanical characteristics of nanoporous indium selenide (InSe) membranes under uniaxial tensile are studied via molecular dynamics (MD) simulation. The effects of nanopore size, nanopore shape, defect width, defect angle, and strain rate on the ultimate strength, Young's modulus, and deformation mechanisms are investigated. With the perfect InSe membrane, the ultimate stress in the zigzag and armchair directions is 9.45 GPa and 9.95 GPa at a temperature of 300 K, respectively. Young's modulus values when tensing in the zigzag direction are quite close to those when tensing in the armchair direction. While nanopores weaken the intrinsic mechanical properties of 2D materials, they also offer opportunities for tailoring properties through controlled defect engineering. The findings show that when the nanopore is present, the high stress is localized in the area surrounding the void, making destruction easier. As a result, nanoporous InSe membranes have significantly reduced mechanical characteristics. As the porosity increased, the ultimate stress and Young's modulus of monolayer InSe decreased. Moreover, the results point out that with defective InSe membranes, brittle-type failure is observed. With different hole shapes, the stress distribution on the monolayer InSe will be varied and greatly affect the mechanical characteristics of the membrane. The ultimate strength and Young's modulus show a decreasing trend when the defect width increases. However, the ultimate strength and Young's modulus are not only dependent on the ratio of defect length to workpiece length but also dependent on the defect angle. When the defect angle is large, the highly stressed atoms will be distributed widely and evenly, leading to a significant increase in ultimate stress and fracture strain. Besides studying the effects of nanopores on the mechanical properties of InSe sheets, this work also studies the impact of tensile strain rate on the mechanical features of InSe sheets. It points out that at greater strain rates, the failure strength is increased. The impact of porosity is substantially greater than the impact of strain rate on the tensile characteristics of the InSe membrane.

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