Effect of Diffusion on the Ultimate Axial Load of Complex-Shaped Al-SiC Samples: A Molecular Dynamics Study.

Metal matrix composites (MMCs) combine metal with ceramic reinforcement, offering high strength, stiffness, corrosion resistance, and low weight for diverse applications. Al-SiC, a common MMC, consists of an aluminum matrix reinforced with silicon carbide, making it ideal for the aerospace and automotive industries. In this work, molecular dynamics simulations are performed to investigate the mechanical properties of the complex-shaped models of Al-SiC. Three different volume fractions of SiC particles, precisely 10%, 15%, and 25%, are investigated in a composite under uniaxial tensile loading. The tensile behavior of Al-SiC composites is evaluated under two loading directions, considering both cases with and without diffusion effects. The results show that diffusion increases the ultimate tensile strength of the Al-SiC composite, particularly for the 15% SiC volume fraction. Regarding the shape of the SiC particles considered in this research, the strength of the composite varies in different directions. Specifically, the ultimate strength of the Al-SiC composite with 25% SiC reached 11.29 GPa in one direction, and 6.63 GPa in another, demonstrating the material's anisotropic mechanical behavior when diffusion effects are considered. Young's modulus shows negligible change in the presence of diffusion. Furthermore, diffusion improves toughness in Al-SiC composites, resulting in higher values compared to those without diffusion, as evidenced by the 25% SiC volume fraction composite (2.086 GPa) versus 15% (0.863 GPa) and 10% (1.296 GPa) SiC volume fractions.

A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics.

This study comprehensively investigates Al2O3's mechanical properties, focusing on fracture toughness, surface energy, Young's modulus, and crack propagation. The density functional theory (DFT) is employed to model the vacancies in Al2O3, providing essential insights into this material's structural stability and defect formation. The DFT simulations reveal a deep understanding of vacancy-related properties and their impact on mechanical behavior. In conjunction with molecular dynamics (MD) simulations, the fracture toughness and crack propagation in Al2O3 are explored, offering valuable information on material strength and durability. The surface energy of Al2O3 is also assessed using DFT, shedding light on its interactions with the surrounding environment. The results of this investigation highlight the significant impact of oxygen vacancies on mechanical characteristics such as ultimate strength and fracture toughness, drawing comparisons with the effects observed in the presence of aluminum vacancies. Additionally, the research underscores the validation of fracture toughness outcomes derived from both DFT and MD simulations, which align well with findings from established experimental studies. Additionally, the research underscores the validation of fracture toughness outcomes derived from DFT and MD simulations, aligning well with findings from established experimental studies. The combination of DFT and MD simulations provides a robust framework for a comprehensive understanding of Al2O3's mechanical properties, with implications for material science and engineering applications.

Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface.

Modeling metal matrix composites in finite element software requires incorporating a cohesive zone model (CZM) to represent the interface between the constituent materials. The CZM determines the behavior of traction-separation (T-S) in this region. Specifically, when a diffusion zone is formed due to heat treatment, it becomes challenging to determine experimentally the equivalent mechanical properties of the interface. Additionally, understanding the influence of heat treatment and the creation of a diffusion zone on the T-S law is crucial. In this study, the molecular dynamics approach was employed to investigate the effect of the diffusion region formation, resulting from heat treatment, on the T-S law at the interface of a SiC/Al composite in tensile, shear, and mixed-mode loadings. It was found that the formation of a diffusion layer led to an increase in tensile and shear strengths and work of separation compared with the interfaces without heat treatment. However, the elastic and shear moduli were not significantly affected by the creation of the diffusion layer. Moreover, the numerical findings indicated that the shear strength in the diffusion region was higher when compared with the shear strength of the {111} slip plane within the fcc aluminum component of the composite material. Therefore, in the diffusion region, crack propagation did not occur in the pure shear loading case; however, shear sliding was observed at the aluminum atomic layers.

Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study.

A density functional theory (DFT) calculation is carried out in this work to investigate the effect of vacancies on the behavior of Al(111)/6H SiC composites. Generally, DFT simulations with appropriate interface models can be an acceptable alternative to experimental methods. We developed two modes for Al/SiC superlattices: C-terminated and Si-terminated interface configurations. C and Si vacancies reduce interfacial adhesion near the interface, while Al vacancies have little effect. Supercells are stretched vertically along the z-direction to obtain tensile strength. Stress-strain diagrams illustrate that the tensile properties of the composite can be improved by the presence of a vacancy, particularly on the SiC side, compared to a composite without a vacancy. Determining the interfacial fracture toughness plays a pivotal role in evaluating the resistance of materials to failure. The fracture toughness of Al/SiC is calculated using the first principal calculations in this paper. Young's modulus (E) and surface energy (Ɣ) is calculated to obtain the fracture toughness (KIC). Young's modulus is higher for C-terminated configurations than for Si-terminated configurations. Surface energy plays a dominant role in determining the fracture toughness process. Finally, to better understand the electronic properties of this system, the density of states (DOS) is calculated.

Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study.

The mechanical properties of ceramic-metal nanocomposites are greatly affected by the equivalent properties of the interface of materials. In this study, the effect of vacancy in SiC on the interdiffusion of SiC/Al interfaces is investigated using the molecular dynamics method. The SiC reinforcements exist in the whisker and particulate forms. To this end, cubic and hexagonal SiC lattice polytypes with the Si- and C-terminated interfaces with Al are considered as two samples of metal matrix nanocomposites. The average main and cross-interdiffusion coefficients are determined using a single diffusion couple for each system. The interdiffusion coefficients of the defective SiC/Al are compared with the defect-free SiC/Al system. The effects of temperature, annealing time, and vacancy on the self- and interdiffusion coefficients are investigated. It is found that the interdiffusion of Al in SiC increases with the increase in temperature, annealing time, and vacancy.

Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations.

The equivalent characteristics of the materials' interfaces are known to impact the overall mechanical properties of ceramic-metal composites significantly. One technological method that has been suggested is raising the temperature of the liquid metal to improve the weak wettability of ceramic particles with liquid metals. Therefore, as the first step, it is necessary to produce the diffusion zone at the interface by heating the system and maintaining it at a preset temperature to develop the cohesive zone model of the interface using mode I and mode II fracture tests. This study uses the molecular dynamics method to study the interdiffusion at the interface of α-Al2O3/AlSi12. The hexagonal crystal structure of aluminum oxide with the Al- and O-terminated interfaces with AlSi12 are considered. A single diffusion couple is used for each system to determine the average main and cross ternary interdiffusion coefficients. In addition, the effect of temperature and the termination type on the interdiffusion coefficients is examined. The results demonstrate that the thickness of the interdiffusion zone is proportional to the annealing temperature and time, and Al- and O-terminated interfaces exhibit similar interdiffusion properties.

Dynamic Compression of a SiC Foam.

Silicon carbide foam is a material that can be used as reinforcement of interpenetrated composites. This paper presents an analysis of such a foam subjected to low and fast compression. The analysis is performed using the peridynamics (PD) method. This approach allows for an evaluation of failure modes and such effects of microcracks nucleation, their growth, and, finally, fragmentation. Furthermore, the material appears to behave qualitatively and quantitatively differently while subjected to low- and high-speed steel piston movement. Under slow compression case, damage appears in the entire specimen, but the shape of the structure is not changing significantly, whereas during the fast compression the sample is dynamically fragmented.

Temperature Effects during Impact Testing of a Two-Phase Metal-Ceramic Composite Material.

Metal-ceramic composite (MCC) materials can be used for manufacturing high-responsibility structures such as jet engines or cutting tools. One example of these materials is a two-phase wolfram carbide (WC) and cobalt (Co) composite. This MCC is a combination of hard WC grains with a Co metallic ductile binder. The resulting microstructure is a combination of two phases with significantly different mechanical behaviors. In this study, we investigate impact conditions, starting with an illustrative example of the Taylor impact bar where-although the process is very rapid-the equivalent plastic strain and temperature are higher in the adiabatic solution than those in the coupled solution. On exposing the WC/Co composite with a metallic binder to impact loading, heat is generated by plastic deformation. If the process is fast enough, the problem can be treated as adiabatic. However, a more common situation is that the process is slower, and the heat is generated in the ductile metallic binders. As a result, the associated grains are heated due to the conduction effect. Consequently, the process should be treated as coupled. When the impact is applied over a short time period, maximum temperatures are significantly lower if the process is analyzed as coupled rather than as adiabatic. The grains are immediately affected by temperature increase in the binders. Therefore, the heat conduction effect should not be omitted.