Theoretical tensile strength of an Al grain boundary

Lü, Guang-Hong; Deng, Shenghua; Wang, Tianmin; Kohyama, Masanori; Yamamoto, Ryōichi

doi:10.1103/physrevb.69.134106

Cited by 119 publications

(97 citation statements)

References 45 publications

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“…42), of which the tensile strength with and without impurities was examined. [42][43][44] At present we cannot conclude which one really exists, because both configurations lead to similar HRTEM images consistent with experimental observations. 41) In any case, both configurations have essential features common to other tilt GBs.…”

Section: Comparison With Other Ab Initio Resultsmentioning

confidence: 99%

“…The strengthening of GBs via reconstructed interfacial bonds was indeed observed in the glide model of the {221} AE ¼ 9 tilt GB in Al by ab initio tensile tests. 42) In any case, it is of great importance to examine the intrinsic mechanical properties of GBs and interactions with impurities and dislocations from the present view point in the near future. This will contribute to the development of designing technology of the mechanical properties associated with the micro-structures by the SPD process for various metallic materials from the electronic viewpoint.…”

Section: Discussion and Summarymentioning

confidence: 99%

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First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

et al. 2009

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Nature of grain boundaries (GBs) should affect the micro-structural evolution and mechanical properties of metallic micro-crystalline formed by severe plastic deformation. The stability and interfacial bonding of coincidence tilt and twist GBs in Al and Cu have been examined by using the projector-augmented wave method within the density-functional theory. For the {221} AE ¼ 9 tilt boundary, glide models are more stable than mirror models for Al and Cu, and the {001} AE ¼ 5 twist boundary is more stable than the AE ¼ 9 tilt boundary for Al and Cu, due to smaller structural distortions. There is a tendency that the boundary energies in Al are substantially smaller than those in Cu. This can be explained by the electronic and atomic behavior of bond reconstruction at the interfaces in Al, due to the covalent nature of Al as observed in the charge density distribution, in contrast to rather simple metallic bonding at Cu GBs.

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Section: Comparison With Other Ab Initio Resultsmentioning

confidence: 99%

Section: Discussion and Summarymentioning

confidence: 99%

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

et al. 2009

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“…The lattice dimensions in the GB plane were fixed, neglecting Poisson's ratio to simplify the calculation. 10,[12][13][14]16) This step was repeated until GB fracture occurred. In each step, all atomic positions were optimized in accordance with Hellman-Feynman forces until all the forces were less than 0.03 eV/Å .…”

Section: Methodsmentioning

confidence: 99%

“…[10][11][12][13][14][15][16] Kohyama and coworkers 10,[12][13][14] studied various effects of impurities on the GB embrittlement in Al through the first-principles tensile tests. Yuasa et al 16) investigated the bond mobility mechanism in Fe with a P-segregated GB and they showed that the first bond breaking occurred at the Fe-P bond.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Enhanced Grain Boundary Embrittlement of Iron by Phosphorus Segregation

Yuasa

Mabuchi

2011

Mater. Trans.

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It is known that segregation of P atoms at grain boundaries (GB) enhances the intergranular embrittlement in Fe. In the present work, firstprinciples tensile tests have been performed on two bcc Fe cell models with a AE3 ð111Þ=½1 " 1 10 tilt GB: the cell model without P segregation at the GB (clean GB model) and the cell model with P segregation at the GB (P-segregated GB model). The tensile strength and the strain to failure in the P-segregated GB model were 6% and 13% lower than those in the clean GB model. The first bond breaking occurred at the Fe-P bond due to the covalent-like characteristics, although the charge densities were high at the Fe-P bonds. This premature bond breaking of Fe-P was independent of the location of the P atom.

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“…This is a newlydeveloped technique due to the rapid development of computing capability, and has been successfully applied to even several large systems. [10][11][12][13][14] To further extend our previous work, the effects of different amount of segregated Ga on the tensile strength and other properties of the Al GB will be investigated through FPCTT. As a first step, in this paper, we perform FPCTT of an Al GB segregated by isolated Ga impurity.…”

Section: Introductionmentioning

confidence: 99%

Effects of Segregated Ga on an Al Grain Boundary: A First-Principles Computational Tensile Test

et al. 2006

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We perform a first-principles computational tensile test (FPCTT) to investigate the effect of segregated Ga (substitutional) on an Al grain boundary (GB). We show that isolated Ga segregation has little effect on the tensile strength of the Al GB, but greatly reduces the toughness and the Griffith fracture energy. The interfacial Al-Ga bond with some ionic character is suggested to be responsible for the nearly unchanged tensile strength and the toughness reduction. Based on the bond length evolution result, we further demonstrate that GB fracture is directly associated with interfacial Al-Ga bonds.

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Theoretical tensile strength of an Al grain boundary

Cited by 119 publications

References 45 publications

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

First-Principles Study on Enhanced Grain Boundary Embrittlement of Iron by Phosphorus Segregation

Effects of Segregated Ga on an Al Grain Boundary: A First-Principles Computational Tensile Test

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