Density functional theory investigation on the stability, adhesion strength, tensile properties and fracture behavior of γ-Fe/Cu heterogeneous nucleation interface

Wang, Mingjie; Zhang, Guowei; Xu, Hong; Dong, Ying; Sun, Fei; Fu, Yizheng

doi:10.1016/j.rinp.2021.104143

Cited by 6 publications

(1 citation statement)

References 44 publications

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“…First-principle calculations can estimate the above properties of the ceramic phase and the metal interface at the atom or even the electron levels [19][20][21]. Besides, first-principle calculations can also reveal interfacial bonding and electronic characteristic from atomic scale, and it has been successfully predicted for the NbB 2 /Mg [22], Fe(111)/α-Al 2 O 3 (0001) [23], NiTi 2 (100)/α-Al 2 O 3 (0001) [24], and Cu(110)/Fe(110) [25] interfaces. Thus, it is a feasible simulation method to investigate the theoretically strengthening potency of the metal Al and MgAlB4 ceramic phase heterogeneous structure [26].…”

Section: Introductionmentioning

confidence: 94%

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study

Wang

Zhang²,

Zheng

et al. 2023

Mater. Res. Express

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Hexagonal crystal MgAlB4 is a strengthening phase in Al matrix composites, which can excellently improve ultimate tensile strength. In this paper, the surface perform, interfacial bonding characteristic, fracture mechanism, and electronic properties of the Al(111)/MgAlB4(0001) interface were thoroughly investigated by the first principles method. The results reveal that the OT site and MT site configurations were more unstable than the HCP stacking. Besides, from the calculated results of interfacial energy and work of adhesion, the HCP stacked Al(111)/B(Al)-terminated/MgAlB4(0001) interface expresses stronger stability than other interfacial models, this mainly attributes to higher work of adhesion and lower interfacial energy of the HCP stacked Al(111)/B(Al)-terminated/MgAlB4(0001) interface. Analysis of electronic structure reveals that the Al-termination and Mg-termination Al(111)/MgAlB4(0001)interface presents Al-Al and Al-Mg metallic bonds at the interface, respectively, but the B(Al)-termination Al(111)/MgAlB4(0001)interface expresses strong Al-B covalent bonds characteristic, which leads to the highest interface stability. The results of tensile fracture revealed that the HCP stacked B(Al)-termination interface transferred the external stress to Al bulk, due to the Al-B covalent bond formed near the interface. Therefore, ceramic phase MgAlB4 can effectively promote the particle reinforcement of Al matrix composites.

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Section: Introductionmentioning

confidence: 94%

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study

Wang

Zhang²,

Zheng

et al. 2023

Mater. Res. Express

View full text Add to dashboard Cite

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DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Shin

Lim

2023

Applied Surface Science

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Comprehensive study of microstructural evolution and strengthening mechanism of high-performance pure copper prepared by blue laser metal deposition (B-LMD)

Ning,

Zhu,

et al. 2024

Materials Science and Engineering: A

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Density functional theory investigation on the stability, adhesion strength, tensile properties and fracture behavior of γ-Fe/Cu heterogeneous nucleation interface

Cited by 6 publications

References 44 publications

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study

DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Comprehensive study of microstructural evolution and strengthening mechanism of high-performance pure copper prepared by blue laser metal deposition (B-LMD)

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Density functional theory investigation on the stability, adhesion strength, tensile properties and fracture behavior of γ-Fe/Cu heterogeneous nucleation interface

Cited by 6 publications

References 44 publications

Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study

Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study

DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Comprehensive study of microstructural evolution and strengthening mechanism of high-performance pure copper prepared by blue laser metal deposition (B-LMD)

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Product

Resources

About

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study

Mechanical properties and fracture behavior of Al(111)/MgAlB₄(0001) interface in Al matrix composites: a first-principle calculation study