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First-Principles Study of Interfacial Properties and Fracture Behavior of (3C and 4H) SiC/Al Interfaces.

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Title: First-Principles Study of Interfacial Properties and Fracture Behavior of (3C and 4H) SiC/Al Interfaces.
Authors: Zhang, Rong1,2 (AUTHOR), Zhong, Yongbiao1,2 (AUTHOR), Zhao, Kaile1 (AUTHOR), Wang, Junfeng1,2 (AUTHOR), Si, Junhui1 (AUTHOR), Wu, Yuping1 (AUTHOR), Zou, Chunming2 (AUTHOR), Wang, Hongwei2 (AUTHOR), Wei, Zunjie2 (AUTHOR)
Source: Materials (1996-1944). Apr2026, Vol. 19 Issue 8, p1536. 17p.
Subjects: Interface dynamics, Fracture mechanics, Ab-initio calculations, Silicon carbide, Tensile strength, Density functional theory
Abstract: First-principles calculations based on density functional theory (DFT) are performed to investigate the interfacial properties and fracture behavior of 3C-SiC(111)/Al(111) and 4H-SiC(0001)/Al(111) interfaces. To mitigate surface effects through adequate slab thickness, the interface models are constructed by positioning a seven-layer Al(111) slab atop eight-layer 3C-SiC(111) and 14-layer 4H-SiC(0001) slabs, respectively. Accounting for the distinct surface terminations and stacking sequences of each polytype, six interface configurations are established: C-top, -center, and -hollow; Si-top, -center, and -hollow. Based on the simulation results of surface energy, work of separation, and electron density distribution, the C-top configuration yields the most stable SiC/Al interface structure, exhibiting the highest work of separation. The ultimate tensile strengths of the C-top interfaces are 6.603 GPa (3C-SiC/Al) and 6.851 GPa (4H-SiC/Al), with corresponding tensile strains of 10% and 12%, respectively. Tensile fracture initiates exclusively within the Al slab for all C-top interfaces, but at distinct atomic layers: fracture occurs between the second and third Al layers (Al2–Al3) for 3C-SiC/Al; and between the first and second Al layers (Al1–Al2) for 4H-SiC/Al. This distinction reflects the influence of different interfacial configurations on the bonding strength between aluminum atomic layers. In summary, an atomic-scale investigation of the interfacial properties and fracture behavior of SiC/Al interfaces provides critical insights for the design and fabrication of novel ceramic/metal composites. [ABSTRACT FROM AUTHOR]
Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: First-Principles Study of Interfacial Properties and Fracture Behavior of (3C and 4H) SiC/Al Interfaces.
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  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Rong%22">Zhang, Rong</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhong%2C+Yongbiao%22">Zhong, Yongbiao</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhao%2C+Kaile%22">Zhao, Kaile</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Junfeng%22">Wang, Junfeng</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Si%2C+Junhui%22">Si, Junhui</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wu%2C+Yuping%22">Wu, Yuping</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zou%2C+Chunming%22">Zou, Chunming</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Hongwei%22">Wang, Hongwei</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wei%2C+Zunjie%22">Wei, Zunjie</searchLink><relatesTo>2</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. Apr2026, Vol. 19 Issue 8, p1536. 17p.
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  Data: <searchLink fieldCode="DE" term="%22Interface+dynamics%22">Interface dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Fracture+mechanics%22">Fracture mechanics</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Silicon+carbide%22">Silicon carbide</searchLink><br /><searchLink fieldCode="DE" term="%22Tensile+strength%22">Tensile strength</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: First-principles calculations based on density functional theory (DFT) are performed to investigate the interfacial properties and fracture behavior of 3C-SiC(111)/Al(111) and 4H-SiC(0001)/Al(111) interfaces. To mitigate surface effects through adequate slab thickness, the interface models are constructed by positioning a seven-layer Al(111) slab atop eight-layer 3C-SiC(111) and 14-layer 4H-SiC(0001) slabs, respectively. Accounting for the distinct surface terminations and stacking sequences of each polytype, six interface configurations are established: C-top, -center, and -hollow; Si-top, -center, and -hollow. Based on the simulation results of surface energy, work of separation, and electron density distribution, the C-top configuration yields the most stable SiC/Al interface structure, exhibiting the highest work of separation. The ultimate tensile strengths of the C-top interfaces are 6.603 GPa (3C-SiC/Al) and 6.851 GPa (4H-SiC/Al), with corresponding tensile strains of 10% and 12%, respectively. Tensile fracture initiates exclusively within the Al slab for all C-top interfaces, but at distinct atomic layers: fracture occurs between the second and third Al layers (Al2–Al3) for 3C-SiC/Al; and between the first and second Al layers (Al1–Al2) for 4H-SiC/Al. This distinction reflects the influence of different interfacial configurations on the bonding strength between aluminum atomic layers. In summary, an atomic-scale investigation of the interfacial properties and fracture behavior of SiC/Al interfaces provides critical insights for the design and fabrication of novel ceramic/metal composites. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/ma19081536
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        StartPage: 1536
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      – SubjectFull: Interface dynamics
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      – SubjectFull: Fracture mechanics
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      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Silicon carbide
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      – SubjectFull: Tensile strength
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      – SubjectFull: Density functional theory
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              Text: Apr2026
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