Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study
Artykuł w czasopiśmie
MNiSW
140
Lista 2023
| Status: | |
| Autorzy: | Fathalian Mostafa, Postek Eligiusz, Sadowski Tomasz |
| Dyscypliny: | |
| Aby zobaczyć szczegóły należy się zalogować. | |
| Rok wydania: | 2023 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 11 |
| Wolumen/Tom: | 28 |
| Numer artykułu: | 4345 |
| Strony: | 1 - 19 |
| Web of Science® Times Cited: | 2 |
| Scopus® Cytowania: | 2 |
| Bazy: | Web of Science | Scopus |
| Efekt badań statutowych | NIE |
| Finansowanie: | This research was funded by the National Science Center, Poland, grant UMO 2019/33/B/ST8/01263. |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | TAK |
| Licencja: | |
| Sposób udostępnienia: | Witryna wydawcy |
| Wersja tekstu: | Ostateczna wersja opublikowana |
| Czas opublikowania: | W momencie opublikowania |
| Data opublikowania w OA: | 25 maja 2023 |
| Abstrakty: | angielski |
| 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. |
