Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study

Author:

Fathalian Mostafa1ORCID,Postek Eligiusz1ORCID,Sadowski Tomasz2ORCID

Affiliation:

1. Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, Poland

2. Department of Solid Mechanics, Lublin University of Technology, 20-618 Lublin, Poland

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 (E) and surface energy (Ɣ) is calculated to obtain the fracture toughness (KIC). 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.

Funder

the National Science Center, Poland

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Reference60 articles.

1. Manufacturing processes & recent applications of aluminium metal matrix composite materials: A review;Senthil;Mater. Today Proc.,2021

2. Mechanical Behavior and Metallographic Characterization of Microwave Sintered Al/SiC Composite Materials—An Experimental Approach;Chintada;Silicon,2022

3. Mayuet Ares, P.F., Rodríguez-Parada, L., Gómez-Parra, Á., and Batista Ponce, M. (2020). Characterization and Defect Analysis of Machined Regions in Al-SiC Metal Matrix Composites Using an Abrasive Water Jet Machining Process. Appl. Sci., 10.

4. Brandes, E.A., and Brook, G.B. (1998). Simithells Light Metals Handbook, Elsevier & Butterwort-Heinemann. [7th ed.].

5. Somashekhar, S., Siva Shanmugam, N., and Ramesh Bapu, B. (2018). Advances in Manufacturing Technology. Proceedings of ICAMT, Springer.

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