Weakening of an aluminum grain boundary induced by sulfur segregation: A first-principles computational tensile test

Zhang, Ying; Lü, Guang-Hong; Deng, Shenghua; Wang, Tianmin; Xu, Huibi; Kohyama, Masanori; Yamamoto, Ryōichi

doi:10.1103/physrevb.75.174101

Cited by 90 publications

(57 citation statements)

References 32 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 Resultssupporting

confidence: 47%

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 Resultssupporting

confidence: 47%

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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“…It is generally accepted that a trace amount (ppm) of impurity can result in a large mechanical property variation in materials [10][11][12][13][14]. Impurities are one of the uncontrollable factors that can have strong effects on the mechanical properties of NiAl [15].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics

Liu

et al. 2011

Sci. China Phys. Mech. Astron.

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We have investigated the effects of B impurities on the structure and mechanical properties of NiAl intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surrounding environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAl for the Al-substitutional case, while causing an increase in the ductility of NiAl for the Ni-subtitutional case, based on the calculated elastic constants and the empirical criterions. This indicates that the effects of B impurities on the mechanical properties of NiAl intermetallics are quite composition-dependent.

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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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Weakening of an aluminum grain boundary induced by sulfur segregation: A first-principles computational tensile test

Cited by 90 publications

References 32 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 investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics

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

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