ArticleMolecules (Basel, Switzerland)2023
Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Effect of Diffusion on the Ultimate Axial Load of Complex-Shaped Al-SiC Samples: A Molecular Dynamics Study.Molecules (Basel, Switzerland) · 2024Article
- Molecular Dynamics Simulation on Solidification Microstructure and Tensile Properties of Cu/SiC Composites.Molecules (Basel, Switzerland) · 2024Article
- A Comprehensive Study of AlMolecules (Basel, Switzerland) · 2024Article
- Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
3 authors.
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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 (
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