Institute of Fundamental Technological Research
Polish Academy of Sciences

Staff

Mostafa Fathalian, MSc

Department of Information and Computational Science (ZIiNO)
position: PhD Student
PhD student
telephone: (+48) 22 826 12 81 ext.: 183
room: 412
e-mail:

Recent publications
1.  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:
Fathalian M. - IPPT PAN
Postek E.W. - IPPT PAN
Sadowski T. - Lublin University of Technology (PL)

Conference abstracts
1.  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
(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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