First-principles investigation of interfacial stability, mechanical behavior and failure mechanism of β-SiC(1 1 1)/Al(1 1 1) interfaces

Qiu, Caihao; Su, Yishi; Chen, Boyang; Yang, Jingyu; Li, Zhiqiang; Ouyang, Qiubao; Guo, Qiang; Xiong, Dangsheng; Zhang, Di

doi:10.1016/j.commatsci.2020.109608

Cited by 21 publications

(3 citation statements)

References 39 publications

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“…The Al-atoms which were not in the original lattice space were colored yellow, as shown in Figure 3 . It was noted that the Al-atoms in the interface region of eight models deviated their original FCC lattice spaces at different amounts, which was driven by the stronger Si-Al bonding and C-Al bonding compared to the Al-Al bonding [ 34 ]. Therefore, the Al-atoms two to three layers away from the heterogeneous interface were affected due to a lattice mismatch, and their normal placing mode was also disturbed.…”

Section: Resultsmentioning

confidence: 99%

“…It was observed from Figure 5 a that the stress concentrated on the interface region, where the crack started to nucleate and grow ( Figure 4 c,d). (As a matter of fact, the interface region mentioned here means the specific area two or three atomic layers away from the Si-Al heterogenous bonding interface in the Al matrix [ 34 , 35 , 36 ]. This fracture mode may be attributed to the unique mechanisms of the interface combination mode as mentioned above).…”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

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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“…The RGS method is capable of analyzing the mechanical properties of a specific interlayer. In contrast, the homogeneous lattice extension (HLE) method, , whose results are shown in Figure , involves applying mechanical deformation to the entire interface structure and performing relaxation, while fixing the lattice along the in-plane direction, and then determining which interlayer is destroyed. The mechanical properties of the Cr–Al and Al–Al interlayers were analyzed using the RGS method, as shown in the insets of Figure a and Figure c, respectively.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Study on the Electronic and Mechanical Properties of the Cr(001)/Al(001) Structure

Park,

Kim

2023

ACS Omega

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We utilized spin-polarized density functional theory to analyze the properties of the Cr(001)/Al(001) structure. The interface was classified into three forms�bcc, bridge, and top�based on the bonding coordinates between Cr and Al atoms. The total density of states (DOS) of the structures is mainly influenced by the Cr (d) orbitals. The local DOS of the Cr atoms at the interface exhibits slight variations based on their coordination with neighboring Al atoms. The mechanical properties of a specific layer were analyzed by using the rigid grain shift (RGS) method, and the properties of all layers were analyzed by using the homogeneous lattice extension method. Our results confirmed that the bonding strength, as determined by the RGS method, follows a decreasing order from the strongest to the weakest: bcc, bridge, and top. We applied uniform deformation to the entire system in the thickness direction and allowed it to relax: we observed that deformation occurs mainly in the Al region and ultimately leads to failure regardless of the type of interface. Consequently, similar strain−stress curves were observed in all Cr(001)/Al(001) structures. The failure in the Al region is attributed to the lower stiffness of the Al−Al layers compared to the top interface despite the lower work of separation for the top interface.

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First-principles Prediction of Enhancing Graphene-Al Interface Bonding by Si-Doping

Mei

Yang

et al. 2021

Appl Compos Mater

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First-principles investigation of interfacial stability, mechanical behavior and failure mechanism of β-SiC(1 1 1)/Al(1 1 1) interfaces

Cited by 21 publications

References 39 publications

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

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

First-Principles Study on the Electronic and Mechanical Properties of the Cr(001)/Al(001) Structure

First-principles Prediction of Enhancing Graphene-Al Interface Bonding by Si-Doping

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