Thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes.

For practical application, determining the thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes is critical. To understand the influences of the temperature and porosity on the mechanical properties of single-layer MoS2 membrane, uniaxial and biaxial tensions were conducted using molecular dynamics simulations. It was found that Young's modulus, ultimate strength, and fracture strain reduce with the temperature increases. At the same time, porosity effects were found to cause a decrease in the ultimate strength, fracture strain, and Young's modulus of MoS2 membranes. Because the pore exists, the most considerable stresses will be concentrated around the pore site throughout uniaxial and biaxial tensile tests, increasing the possibility of fracture compared to tensing the pristine membrane. Moreover, this article investigates the impacts of temperature, porosity, and length size on the thermal conductivity of MoS2 membrane using the non-equilibrium molecular dynamics (NEMD) method. The results show that the thermal conductivity of the MoS2 membrane is strongly dependent on the temperature, porosity, and length size. Specifically, the thermal conductivity decreases as the temperature increases, and the thermal conductivity reduces as the porosity density increases. Interestingly, the thermal and mechanical properties of the pristine MoS2 membrane are similar in armchair and zigzag directions.

Mechanical and thermal characterizations of nanoporous two-dimensional boron nitride membranes.

Hexagonal boron nitride (h-BN) is a promising 2D material due to its outstanding mechanical and thermal properties. In the present study, we use molecular dynamics simulations to investigate the influence of porosity and temperature on the mechanical characteristics of h-BN based on uniaxial and biaxial tensions. Meanwhile, the progression of the microstructure of h-BN up to fracture is studied in order to clarify its fractures mechanism during the tension process. Our results reveal that depending on the porosity and tensile direction, the phase transition occurs more or less. The strength, and Young's modulus of h-BN membranes reduce as increasing porosity. Due to the presence of the pores, the most substantial stresses will be centred around the pores site in the tensile test. Then the fracture starts on the pore edge and spreads preferentially along the zigzag direction of h-BN. Furthermore, fracture strain, strength, and Young's modulus decrease when the temperature rises. In addition, the non-equilibrium molecular dynamics (NEMD) simulations are performed to investigate the influence of various porosities and temperatures on the thermal conductivity of h-BN membranes. The results reveal that the thermal conductivity is greatly reduced by nanoporous. The higher the porosity, the lower the thermal conductivity. The vibration density of states of h-BN membranes is calculated; the result suggests that the defects might reduce the phonon mean free path because of the high collision of the phonons. These alterations represent the scattering influence of defects on phonons, which reduces phonon life and considerably lowers thermal conductivity. Moreover, the findings also proved that as temperature increases, the intrinsic thermal conductivity of h-BN decreases. The thermal conductivity and mechanical properties of the pristine h-BN thin film are interestingly equivalent in the zigzag and armchair orientations.

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes.

Evaluating the effect of porosity and ambient temperature on mechanical characteristics and thermal conductivity is vital for practical application and fundamental material property. Here we report that ambient temperature and porosity greatly influence fracture behavior and material properties. With the existence of the pore, the most significant stresses will be concentrated around the pore position during the uniaxial and biaxial processes, making fracture easier to occur than when tensing the perfect sheet. Ultimate strength and Young's modulus degrade as porosity increases. The ultimate strength and Young's modulus in the zigzag direction is lower than the armchair one, proving that the borophene membrane has anisotropy characteristics. The deformation behavior of borophene sheets when stretching biaxial is more complicated and rough than that of uniaxial tension. In addition, the results show that the ultimate strength, failure strain, and Young's modulus degrade with growing temperature. Besides the tensile test, this paper also uses the non-equilibrium molecular dynamics (NEMD) approach to investigate the effects of length size, porosity, and temperature on the thermal conductivity (κ) of borophene membranes. The result points out that κ increases as the length increases. As the ambient temperature increases, κ decreases. Interestingly, the more porosity increases, the more κ decreases. Moreover, the results also show that the borophene membrane is anisotropic in heat transfer.

Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers.

We conduct molecular dynamics simulations to study the mechanical and thermal properties of monolayer indium selenide (InSe) sheets. The influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young's modulus. We found that the tensile strength, fracture strain, and Young's modulus reduce as increasing temperature. The results also indicate that with the existence of defects, the stress is concentrated at the region around the vacancy leading to the easier destruction. Therefore, the mechanical properties were considerably decreased with intrinsic structural defects. Moreover, Young's modulus is isotropy in both zigzag and armchair directions. The point defect almost has no influence on Young's modulus but it strongly influences the ultimate strength and fracture strain. Besides, the effects of temperature, length size, vacancy defect on thermal conductivity (κ) of monolayer InSe sheets were also studied by using none-equilibrium molecular dynamics simulations. The κ significantly arises as increasing the length of InSe sheets. The κ of monolayer InSe with infinite length at 300 K in armchair direction is 46.18 W/m K, while in zigzag direction is 45.87 W/m K. The difference of κ values in both directions is very small, indicating the isotropic properties in thermal conduction of this material. The κ decrease as increasing the temperature. The κ goes down with the number of atoms vacancy defect increases.