Staff

Abstract:
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.

Keywords:
Al2O3, fracture toughness, density functional theory, molecular dynamics

Abstract:
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 and dominant surface energy are calculated to obtain the fracture toughness. 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.

Keywords:
DFT,interface,surface energy,young’s modulus,fracture toughness

Abstract:
This exploration highlights the essential role of ceramics, nota bly aluminum oxide (Al2O3 ),
in various technological applications due to its remarkable properties, including high mecha-
nical strength and electrical insulation. It underscores the transformative impact of com-
putational approaches such as density functional theory (DFT) and molecular dynamics (MD)
simulations in unraveling Al2O3’s mechanical characteristics. The focus is on key attributes like
surface energy, Young’s modulus, and fracture toughness, providing insights into the atomic-scale mechanisms governing these features. Through the application of DFT and MD simulations,
a deeper understanding emerges regarding how cracks initiate, propagate, and influence overall
fracture behavior, contributing to the advancement of enhanced materials for diverse applica-
tions.

Keywords:
alumina, mechanical properties, crack development, density functional theory, molecular dynamics,

Abstract:
This study employs Density Functional Theory (DFT) simulations to explore the fracture toughness
(KIC), surface energy (γ), and Young's modulus (E) of α-Al2O3 (aluminum oxide) while investigating the impact of vacancies on these mechanical properties. Young's modulus and fracture toughness are determined for models with and without vacancies. Fracture toughness and Young's modulus are fundamental indicators of a material's ability to withstand crack propagation and its stiffness, respectively.
DFT, a computational approach, facilitates the analysis of atomic-level interactions within materials. Al2O3, a versatile ceramic with exceptional mechanical characteristics, serves as the subject of investigation.
Through DFT simulations, this research delves into the fracture mechanisms and crack propagation behavior of Al2O3, providing insights into its intrinsic fracture toughness. DFT can predict the formation and behavior of defects and dislocations in the material, which can affect its mechanical properties, including fracture toughness. By integrating DFT results with experimental data, a comprehensive understanding of both fracture toughness and Young's modulus is achieved. The research results provide useful information on the behavior of α-Al2O3 in the presence of vacancies. This study advances insights into Al2O3's crack behavior
and mechanical attributes, informing its application across aerospace, electronics, and manufacturing.
Demonstrating DFT's efficacy in uncovering complex mechanical phenomena, the research guides materials design strategies while forecasting employment opportunities in cutting-edge materials science.

Keywords:
Crack, Al2O3, Fracture toughness, DFT