Mostafa Fathalian, MSc |
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Recent publications
1. | Fathalian M., Postek E. W., Tahani M., Sadowski T.♦, A Comprehensive Study of Al2O3 Mechanical Behavior Using
Density Functional Theory and Molecular Dynamics, Molecules, ISSN: 1420-3049, DOI: 10.3390/molecules29051165, Vol.29, pp.1165-1165-18, 2024 Abstract: This study comprehensively investigates Al2O3’s mechanical properties, focusing on fracture toughness, surface energy, Young’s modulus, and crack propagation. The density functional Al2O3, fracture toughness, density functional theory, molecular dynamics Affiliations:
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2. | Fathalian M., Postek E.W., Sadowski T.♦, Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study, Molecules, ISSN: 1420-3049, DOI: 10.3390/molecules28114345, Vol.28, No.11, pp.4345-1-19, 2023 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 Affiliations:
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Conference abstracts
1. | 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, 2024 Abstract: This exploration highlights the essential role of ceramics, nota bly aluminum oxide (Al2O3 ), alumina, mechanical properties, crack development, density functional theory, molecular dynamics, Affiliations:
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2. | 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, 2023 Abstract: This study employs Density Functional Theory (DFT) simulations to explore the fracture toughness Crack, Al2O3, Fracture toughness, DFT Affiliations:
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