Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study
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...
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| Format: | Article |
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MDPI AG
2023-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/11/4345 |
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| author | Mostafa Fathalian Eligiusz Postek Tomasz Sadowski |
| author_facet | Mostafa Fathalian Eligiusz Postek Tomasz Sadowski |
| author_sort | Mostafa Fathalian |
| collection | DOAJ |
| description | 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 (<i>E</i>) and surface energy (Ɣ) is calculated to obtain the fracture toughness (<i>K<sub>IC</sub></i>). 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. |
| first_indexed | 2024-03-11T03:02:01Z |
| format | Article |
| id | doaj.art-cdd3adafc62b4171913e7930904a784e |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T03:02:01Z |
| publishDate | 2023-05-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-cdd3adafc62b4171913e7930904a784e2023-11-18T08:15:19ZengMDPI AGMolecules1420-30492023-05-012811434510.3390/molecules28114345Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT StudyMostafa Fathalian0Eligiusz Postek1Tomasz Sadowski2Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, PolandInstitute of Fundamental Technological Research, Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, PolandDepartment of Solid Mechanics, Lublin University of Technology, 20-618 Lublin, PolandA 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 (<i>E</i>) and surface energy (Ɣ) is calculated to obtain the fracture toughness (<i>K<sub>IC</sub></i>). 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.https://www.mdpi.com/1420-3049/28/11/4345DFTinterfacesurface energyyoung’s modulusfracture toughness |
| spellingShingle | Mostafa Fathalian Eligiusz Postek Tomasz Sadowski Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study Molecules DFT interface surface energy young’s modulus fracture toughness |
| title | Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study |
| title_full | Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study |
| title_fullStr | Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study |
| title_full_unstemmed | Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study |
| title_short | Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study |
| title_sort | mechanical and electronic properties of al 111 6h sic interfaces a dft study |
| topic | DFT interface surface energy young’s modulus fracture toughness |
| url | https://www.mdpi.com/1420-3049/28/11/4345 |
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