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Fathalian M., Postek E., Tahani M., Sadowski T.♦, Investigating the Mechanical Characteristics of Al2O3 through Density Functional Theory and Molecular Dynamics,
KUKDM 2024, Konferencja Użytkowniów Komputerów Dużej Mocy, 2024-03-13/03-15, Zakopane (PL), pp.17-18, 2024Abstract: 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, Affiliations:
Fathalian M. | - | IPPT PAN | Postek E. | - | IPPT PAN | Tahani M. | - | IPPT PAN | Sadowski T. | - | Lublin University of Technology (PL) |
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Fathalian M., Postek E., Sadowski T.♦, Crack Development In Al2O3: A DFT Study,
KSME, Korean Society of Mechanical Engineers Annual Meeting, 2023-11-01/11-04, Incheon (KR), pp.1-1, 2023Abstract: 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 Affiliations:
Fathalian M. | - | IPPT PAN | Postek E. | - | IPPT PAN | Sadowski T. | - | Lublin University of Technology (PL) |
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