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The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework
摘要： A robust atomistic to mesoscale computational multiscale/multiphysics modeling framework that explicitly takes into account atomic-scale descriptions of grain-boundaries, is implemented to examine the interplay between grain-size and fracture of polycrystalline cubic silicon carbide (3C-SiC). A salient feature of the developed framework is the establishment of scale-parity between the chosen atomistic and the mesoscale methods namely molecular dynamics (MD) and peridynamics (PD) respectively, which enables the ability to model the effect of the underlying microstructure as well as obtain relevant new insights into the role of grain-size on the ensuing mechanical response of 3C-SiC. Material properties such as elastic modulus, and fracture toughness of single crystals and bicrystals of various orientations are obtained from MD simulations, and using appropriate statistical analysis, MD derived properties are interfaced with PD simulations, resulting in mesoscale simulations that accurately predict the role of grain-size on failure strength, fracture energy, elastic modulus, fracture toughness, and tensile toughness of polycrystalline 3C-SiC. In particular, it is seen that the fracture strength follows a Hall-Petch law with respect to grain-size variations, while mode-I fracture toughness increases with increasing grain-size, consistent with available literature on brittle fracture of polycrystalline materials. Equally importantly, the developed MD-PD multiscale/multiphysics framework represents an important step towards developing materials modeling paradigms that can provide a comprehensive and predictive description of the microstructure-property-performance interplay in solid-state materials.
关键词： Peridynamics,Polycrystalline,Multiscale modeling,3C-SiC,Grain boundaries,Molecular dynamics
更新于2025-09-23 15:22:29
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A study of deformation behavior and phase transformation in 4H-SiC during nanoindentation process via molecular dynamics simulation
摘要： The deformation behavior and phase transformation of 4H silicon carbide (4H-SiC) during nanoindentation process is investigated with a cube corner diamond indenter through molecular dynamics simulation. It is found through the research that the basal dislocations are most likely to be generated in (0001) face and the indentation process contributes to the distortion of 4H-SiC lattice. In addition, phase transformation from 4H-SiC to 3C-SiC is firstly observed via MD simulations during indentation process. Cross-sectional observation in (12 10) plain shows that 3C-SiC layers appear firstly during nanoindentation process, and the layers are observed at small indentation depth. 3C-SiC grain is generated based on 3C-SiC layers, and the transformation is more likely to appear at larger indentation depth. The phase transformation from 4H-SiC to 3C-SiC results from the shear stress induced by indenter during loading process. 3C-SiC grain and layers are both generated from the slip of 3C seeds under the influence of shear stress, and the condition of 3C-SiC grain formation is stricter. Moreover, the P-h curve is studied and the vertical deformation mode during indentation process on 4H-SiC can be reflected on P-h curve as small pop-in events. The findings are meaningful for the study of deformation mechanism of SiC and the application of SiC in precision machining.
关键词： molecular dynamics simulation,cube corner diamond indenter,3C-SiC grain,4H-SiC,phase transformation,3C-SiC layer
更新于2025-09-23 15:21:01