Fathalian, M.; Postek, E.; Tahani, M.; Sadowski, T. A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics. Molecules2024, 29, 1165.
Fathalian, M.; Postek, E.; Tahani, M.; Sadowski, T. A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics. Molecules 2024, 29, 1165.
Fathalian, M.; Postek, E.; Tahani, M.; Sadowski, T. A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics. Molecules2024, 29, 1165.
Fathalian, M.; Postek, E.; Tahani, M.; Sadowski, T. A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics. Molecules 2024, 29, 1165.
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 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
Subject
Chemistry and Materials Science, Ceramics and Composites
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
