It is essential to develop pattern-related process windows on substrate surface for reducing the dislocation density of wide bandgap semiconductor film growth. For extremely high instantaneous intensity and excellent photon absorption rate, femtosecond lasers are currently being increasingly adopted. However, the mechanism of the femtosecond laser developing pattern-related process windows on the substrate remains to be further revealed. In this paper, a model is established based on the Fokker–Planck equation and the two-temperature model (TTM) equation to simulate the ablation of a sapphire substrate under the action of a femtosecond laser. The transient nonlinear evolutions such as free electron density, absorption coefficient, and electron–lattice temperature are obtained. This paper focuses on simulating the multiphoton absorption of sapphire under femtosecond lasers of different wavelengths. The results show that within the range of 400 to 1030 nm, when the wavelength is large, the number of multiphoton required for ionization is larger, and wider and shallower ablation pits can be obtained. When the wavelength is smaller, the number of multiphoton is smaller, narrower and deeper ablation pits can be obtained. Under the simulation conditions presented in this paper, the minimum ablation pit depth can reach 0.11 μm and the minimum radius can reach 0.6 μm. In the range of 400 to 1030 nm, selecting a laser with a shorter wavelength can achieve pattern-related process windows with a smaller diameter, which is beneficial to increase the density of pattern-related process windows on the substrate surface. The simulation is consistent with existing theories and experimental results, and further reveals the transient nonlinear mechanism of the femtosecond laser developing the pattern-related process windows on the sapphire substrate.

HOP–graphene is a graphene structural derivative consisting of 5-, 6-, and 8-membered carbon rings with distinctive electrical properties. This paper presents a systematic investigation of the effects of varying sizes, strain rates, temperatures, and defects on the mechanical properties of HOP–graphene, utilizing molecular dynamics simulations. The results revealed that Young’s modulus of HOP–graphene in the armchair direction is 21.5% higher than that in the zigzag direction, indicating that it exhibits greater rigidity in the former direction. The reliability of the tensile simulations was contingent upon the size and strain rate. An increase in temperature from 100 K to 900 K resulted in a decrease in Young’s modulus by 7.8% and 2.9% for stretching along the armchair and zigzag directions, respectively. An increase in the concentration of introduced void defects from 0% to 3% resulted in a decrease in Young’s modulus by 24.7% and 23.1% for stretching along the armchair and zigzag directions, respectively. An increase in the length of rectangular crack defects from 0 nm to 4 nm resulted in a decrease in Young’s modulus for stretching along the armchair and zigzag directions by 6.7% and 5.7%, respectively. Similarly, an increase in the diameter of the circular hole defect from 0 nm to 4 nm resulted in a decrease in Young’s modulus along both the armchair and zigzag directions, with a corresponding reduction of 11.0% and 10.4%, respectively. At the late stage of tensile fracture along the zigzag direction, HOP–graphene undergoes a transformation to an amorphous state under tensile stress. Our results might contribute to a more comprehensive understanding of the mechanical properties of HOP–graphene under different test conditions, helping to land it in potential practical applications.

PHOTH-graphene is a newly predicted 2D carbon material with a low-energy structure. However, its mechanical stability and fracture properties are still elusive. The mechanical stability, elastic, and fracture properties of PHOTH-graphene were investigated using classical molecular dynamics (MD) simulations equipped with REBO potential in this study. The influence of orientation and temperature on mechanical properties was evaluated. Specifically, the Young’s modulus, toughness, and ultimate stress and strain varied by −26.14%, 36.46%, 29.04%, and 25.12%, respectively, when comparing the armchair direction to the zigzag direction. The percentage reduction in ultimate stress, ultimate strain, and toughness of the material in both directions after a temperature increase of 1000 K (from 200 K to 1200 K) ranged from 56.69% to 91.80%, and the Young’s modulus was reduced by 13.63% and 7.25% in both directions, respectively, with Young’s modulus showing lower sensitivity. Defects usually weaken the material’s strength, but adding random point defects in the range of 3% to 5% significantly increases the ultimate strain of the material. Furthermore, hydrogen atom adsorption induces crack expansion to occur earlier, and the crack tip without hydrogen atom adsorption just began to expand when the strain was 0.135, while the crack tip with hydrogen atom adsorption had already undergone significant expansion. This study provides a reference for the possible future practical application of PHOTH-graphene in terms of mechanical properties and fracture failure.

This paper evaluates the mechanical properties of amorphous silicon carbon nitride (a-SiC${}_x$N${}_y$) films with different atomic ratios via molecular dynamics simulation. The Si-C-N ternary amorphous model is constructed using ReaxFF potential and melt-quenching method. The results demonstrate that the density range of constructed model spans a wide range of densities (2.247–2.831 g/cm³). The short- and medium-range order of the constructed a-SiC${}_x$N${}_y$ structures show a good correlation with the experimental observations. Based on the structural feasibility, the elastoplastic performance is analyzed. There is significant ductility during the uniaxial tension process of a-SiC${}_x$N${}_y$, except for Si(CN${}_2$)${}_2$. The calculated elastic modulus ranges from 206.80 GPa to 393.58 GPa, close to the experimental values of coating films. In addition, the elastic modulus of a-SiC${}_x$N${}_y$ does not change monotonically with the carbon or silicon content but is related to the atomic ratio. This article provides an understanding of the chemical composition dependence of the mechanical properties of amorphous compounds at the molecular level.