First-principle calculations on the structure of 6H-SiC/Al interface

Wu, Qi; Xie, Jingpei; Wang, Aiqin; Ma, Douqin

doi:10.1088/2053-1591/ab0be1

Cited by 6 publications

(4 citation statements)

References 22 publications

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“…It has been reported that hexagonal silicon carbide/aluminium (face centred cubic) interfaces show stronger interfacial binding ability. Especially, aluminium (111)/silicon carbide (0001) interface has higher bonding strength [31]. The measured value of the specific hardness of SRS-25 (36.88 HV/g cm À 3 ) is higher than the specific hardness of unreinforced aluminium (22 HV/g cm À 3 ) or Al + 30 wt.% Cu (26 HV/g cm À 3 ).…”

Section: Mechanical Propertiesmentioning

confidence: 94%

Attainment of high specific hardness and specific modulus in spark plasma sintered aluminium‐copper‐silicon carbide‐titanium carbide hybrid composite

Saha

Ghosh

Pramanick

et al. 2021

Materialwissenschaft Werkst

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Aluminium matrix hybrid composites have been consolidated effectively by spark plasma sintering with new combinations of reinforcement and high volume percentage of ceramic particulates to maximize specific hardness and specific modulus through the powder metallurgy route. The aforementioned techno-scientific accomplishment with regard to metal matrix composite aims to meet a continuous increase in the global demand for a material with minimum structural weight and high-modulus for structural (automotive and aerospace) applications. The new aluminium based hybrid composite developed by incorporating ceramic particulate reinforcements (12.5 wt.% silicon carbide and 12.5 wt.% titanium carbide) along with 22.5 wt.% copper as the metallic reinforcement attains significantly high specific hardness (85 HV/gcm À 3 ), specific Young's modulus (33.56 GPa/g cm À 3 ), specific bulk modulus (27.97 GPa/g cm À 3 ) when compared with the reported range of specific hardness (13 HV/g cm À 3 -89 HV/g cm À 3 ), specific Young's modulus (24 GPa/ g cm À 3 -27 GPa/g cm À 3 ) and specific bulk modulus (20 GPa/g cm À 3 -22 GPa/g cm À 3 ) possessed by structural steels. This is accredited to the genesis of a novel microstructure that consists of fine copper, silicon carbide and titanium carbide particulates together with a nominal in-situ originated aluminium-copper equilibrium phases distributed in a highly substructured aluminium based matrix with a significant dislocation density (7.56 • 10 14 m -2 ).

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Section: Mechanical Propertiesmentioning

confidence: 94%

Attainment of high specific hardness and specific modulus in spark plasma sintered aluminium‐copper‐silicon carbide‐titanium carbide hybrid composite

Saha

Ghosh

Pramanick

et al. 2021

Materialwissenschaft Werkst

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“…Molecular dynamics (MD) and density functional theory (DFT) simulations are alternative approaches to investigating composites' mechanical and electronic properties, such as Al/SiC. Recently, many studies have been conducted using the MD and DFT methods to analyze the mechanical, thermal, and electronic behavior of composites [12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

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

2023

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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.

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“…With the rapid development of computational materials science, simulating calculation methods at the atomic level has access to studying the complex ceramic/metal interface micro-regions. By using the first principal calculation method, Wu et al [ 14 , 15 ] studied the influence of the introduction of point defects on the bonding of the 6H-SiC(0001)/Al(111) interface. Liu et al [ 16 ] studied the effect of Mg atoms on the adhesion properties of the 3C-SiC(111)/Al(111) interface, and their results showed that the Mg-element’s addition could significantly improve the covalent bond strength of Si-Al and C-Al, thereby improving the interfacial strength.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study of Interfacial Micromechanical Behaviors of 6H-SiC/Al Composites under Uniaxial Tensile Deformation

et al. 2023

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This paper investigated the micromechanical behavior of different 6H-SiC/Al systems during the uniaxial tensile loading by using molecular dynamics simulations. The results showed that the interface models responded diversely to the tensile stress when the four low-index surfaces of the Al were used as the variables of the joint surfaces. In terms of their stress–strain properties, the SiC(0001)/Al(001) models exhibited the highest tensile strength and the smallest elongation, while the other models produced certain deformations to relieve the excessive strain, thus increasing the elongation. The SiC(0001)/Al(110) models exhibited the largest elongations among all the models. From the aspect of their deformation characteristics, the SiC(0001)/Al(001) model performed almost no plastic deformation and dislocations during the tensile process. The deformation of the SiC(0001)/Al(110) model was dominated by the slip of the 1/6 <112> Shockley partial dislocations, which contributed to the intersecting stacking faults in the model. The SiC(0001)/Al(111) model produced a large number of dislocations under the tensile loading. Dislocation entanglement was also found in the model. Meanwhile, a unique defect structure consisting of three 1/6 <110> stair-rod dislocations and three stacking faults were found in the model. The plastic deformation in the SiC(0001)/Al(112) interface model was restricted by the L-C lock and was carried out along the 1/6 <110> stair-rod dislocations’ direction. These results reveal the interfacial micromechanical behaviors of the 6H-SiC/Al composites and demonstrate the complexity of the deformation systems of the interfaces under stress.

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First-principle calculations on the structure of 6H-SiC/Al interface

Cited by 6 publications

References 22 publications

Attainment of high specific hardness and specific modulus in spark plasma sintered aluminium‐copper‐silicon carbide‐titanium carbide hybrid composite

Attainment of high specific hardness and specific modulus in spark plasma sintered aluminium‐copper‐silicon carbide‐titanium carbide hybrid composite

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

Molecular Dynamics Study of Interfacial Micromechanical Behaviors of 6H-SiC/Al Composites under Uniaxial Tensile Deformation

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