Instytut Podstawowych Problemów Techniki
Polskiej Akademii Nauk


mgr inż. Mostafa Fathalian

Zakład Informatyki i Nauk Obliczeniowych (ZIiNO)
telefon: (+48) 22 826 12 81 wewn.: 183
pokój: 412

Ostatnie publikacje
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

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.

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

Afiliacje autorów:
Fathalian M. - IPPT PAN
Postek E.W. - IPPT PAN
Sadowski T. - Lublin University of Technology (PL)

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