研究目的
Investigating the mechanical properties and fracture behavior of monolayer InSe under axial tension using molecular dynamics simulation.
研究成果
The study demonstrates that monolayer InSe exhibits excellent mechanical properties and isotropy in mechanical behaviors. It can sustain high axial tensile strains, especially in the zigzag direction at room temperature. The mechanical properties are highly sensitive to temperature but show a relatively weak dependence on strain rate. These findings provide valuable insights for the potential applications of monolayer InSe in flexible nanodevices.
研究不足
The study is limited to the mechanical properties and fracture behavior of monolayer InSe under axial tension. The effects of other types of mechanical loading or environmental conditions are not investigated. Additionally, the simulations may overpredict the mechanical properties of the material compared to first-principles calculations.
1：Experimental Design and Method Selection:
The study employs classical molecular dynamics simulations to investigate the mechanical properties and fracture behavior of monolayer InSe under axial tension. The simulations are based on a newly developed interatomic potential.
2：Sample Selection and Data Sources:
A monolayer InSe sheet with a dimension of 78 × 78 ? is chosen for the simulation. Periodic boundary conditions are applied in the planar directions to remove the finite-length effect.
3：List of Experimental Equipment and Materials:
The LAMMPS code is used for all molecular dynamics simulations. The atomic interactions in InSe sheets are described by the Stillinger-Weber (SW) potential.
4：Experimental Procedures and Operational Workflow:
The structures are first optimized to an equilibrium minimum energy using the conjugate gradient algorithm. Then, the systems are relaxed in the isothermic and isobaric (NPT) ensemble for 0.1 ns at desired temperatures. Uniaxial tension loading is applied on the sheet in either the x or y direction by increasing the dimension of the periodic simulation box.
5：1 ns at desired temperatures. Uniaxial tension loading is applied on the sheet in either the x or y direction by increasing the dimension of the periodic simulation box.
Data Analysis Methods:
5. Data Analysis Methods: The stress-strain curves are analyzed to determine Young’s modulus, fracture stress, and fracture strain. The OVITO package is used to depict the configuration evolution process during fracture.
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