Molecular Dynamics Simulation of Al&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;-SiC Interface

Zhou, Ting; Huang, Chuan Zhen; Liu, Han Lian; Zou, Bin; Zhu, Hong Tao

doi:10.4028/www.scientific.net/msf.697-698.192

Cited by 3 publications

(4 citation statements)

References 8 publications

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“…Four kinds of different grain sizes RVE models were simulated under uniaxial tension to obtain normal stress with the grain boundary energy range from 1.0 J/m 2 to 3.0 J/m 2 . The material parameters of alumina are listed in Table 1 41 …”

Section: Finite Element Modelingmentioning

confidence: 99%

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Influence of grain boundary and grain size on the mechanical properties of polycrystalline ceramics: Grain‐scale simulations

et al. 2020

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The Orowan‐Petch relation is a famous model to describe the strength of polycrystalline ceramics covering a wide range of grain sizes. However, it becomes difficult to explain the strength trend when the grain size decreases to the sub‐microscale or nanoscale. This is because some microstructural parameters (such as grain size, grain boundary fracture energy, and grain boundary defects) vary with different processing technologies, and their coupling effects on mechanical properties are still unclear. In this study, a finite element method (FEM) was applied to investigate the dependence of mechanical properties, such as strength and damage resistance, on the abovementioned microstructural parameters on example of alumina. The numerical results show that the grain boundary energy is weakly coupled with the grain size and grain boundary defects. The grain size and grain boundary are intercoupling, which affects mechanical properties. The mechanical properties could be improved by increasing the grain boundary fracture energy and decreasing the grain size and the grain boundary defect density.

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Section: Finite Element Modelingmentioning

confidence: 99%

“…The material parameters of alumina are listed in Table 1. 41 Flexural strength was simulated by three-point bending using the XFEM method. As shown in Figure 2A, the mechanical parameters such as fracture energy and normal stress applied in three-point bending test model was obtained by RVEs.…”

Section: The Relationship Between Normal Stress and Bending Strengtmentioning

confidence: 99%

Influence of grain boundary and grain size on the mechanical properties of polycrystalline ceramics: Grain‐scale simulations

et al. 2020

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“…Young's modulus E (GPa) 374 37 Poisson ratio 0.22 37 Fracture energy of grain E g , N/m 2.3 37 Fracture energy of grain boundary E gb , N/m 1.0 37…”

Section: Parameter Value Parameter Valuementioning

confidence: 99%

Influence of grain‐scale microstructural parameters on fracture toughness of polycrystalline ceramics: Dual scale finite element method

Cui,

Guan,

Rao

et al. 2023

J Am Ceram Soc.

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Fracture toughness is a basic property of ceramic materials, and it is strongly influenced by their microstructures. However, the influences of grain‐scale microstructural factors, including grain fracture energy, boundary fracture energy, and grain size of the microstructure, on the fracture toughness remain unclear. To investigate this, a dual‐scale finite element method was developed. Models were established to assess the microstructural mechanical properties, with an average grain size of 0.1–100 μm, and different grain boundary fracture energies and grain fracture energies. Based on the microstructural mechanical properties, a macroscale three‐point bending model, combined with the extended finite element method was used to evaluate the fracture toughness. The results indicated that fracture toughness increased with the decrease in the grain size when the grain size was below 5 μm. Conversely, when the grain size was greater than 5 μm, the fracture toughness remained relatively constant. Additionally, the grain boundary fracture energy played a more important role for the fracture toughness than the grain fracture energy. Finally, a formula that quantitatively describes the relationship between the microstructure and fracture toughness was obtained. This work provides a valuable reference for evaluating the performances of structural ceramics.

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“…Shen et al [26] used molecular dynamics methods to study the cohesion of the Cu-Fe interface performance. For the study of interfaces between ceramic materials, Zhou et al [27] studied the interfacial energy and diffusion phenomena of the Al 2 O 3 (012)-SiC(011) interfacial model using a molecular dynamics approach. The results showed that the Al 2 O 3 (012)-SiC(011) interfacial model had the highest interfacial bond strength and the strongest resistance to grain boundary crack extension at 1500 K. Therefore, it is important to study the interface of composite ceramic materials to enhance their performance.…”

Section: Introductionmentioning

confidence: 99%

Effect of CaF2@SiO2 on Si3N4/TiC Composite Ceramic Materials: Molecular Dynamics Analysis and Material Preparation

Chen

et al. 2023

Crystals

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Molecular dynamics simulations allow to investigate the microscopic evolution of a structure, and can also point the way to tool material design. In this paper, the effect of adding CaF2 and CaF2@SiO2 on the Si3N4/TiC system is studied using molecular dynamics simulations. The results show that the system with the addition of CaF2@SiO2 to the model has a higher hardness than the system with the addition of CaF2. In order to obtain the optimum parameters for self-lubricating ceramic tools, the effect of adding different amounts of CaF2@SiO2 on the Si3N4/TiC system was investigated. The Si3N4/TiC/CaF2@SiO2 system achieved optimum mechanical properties when four CaF2@SiO2 were included in the model. By analyzing the effect of the sintering temperature on the system, it was deduced that the hardness achieved a maximum value of 15.89 GPa and the modulus of elasticity reached 132.53 GPa when the sintering temperature was at 2073 K. Based on this sintering parameter, the Si3N4/TiC/CaF2@SiO2 composite ceramic tool material was experimentally prepared with the mechanical properties of 15.66 GPa hardness and 128.08 GPa modulus of elasticity. The experimental results were consistent with the simulation results.

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Molecular Dynamics Simulation of Al<sub>2</sub>O<sub>3</sub>-SiC Interface

Cited by 3 publications

References 8 publications

Influence of grain boundary and grain size on the mechanical properties of polycrystalline ceramics: Grain‐scale simulations

Influence of grain boundary and grain size on the mechanical properties of polycrystalline ceramics: Grain‐scale simulations

Influence of grain‐scale microstructural parameters on fracture toughness of polycrystalline ceramics: Dual scale finite element method

Effect of CaF2@SiO2 on Si3N4/TiC Composite Ceramic Materials: Molecular Dynamics Analysis and Material Preparation

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