First-principles study on the effects of co-segregation of Ti, B and O on the cohesion of the α-Fe grain boundary

Chen, Zheng-Zheng; Wang, Chong-Yu

doi:10.1088/0953-8984/17/42/005

Cited by 14 publications

(5 citation statements)

References 20 publications

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“…Also, in the s-and p-electrons, hybridization peaks were observed at -13 --11 and -8 --5 eV in the Fe1 and P atoms in the P-segregated GB model. Such hybridization peaks have been reported in Fe with B-and O-segregated GBs [21]. Thus, the Fe1 atom in the P-segregated GB model exhibited covalent-like characteristics, compared with that in the clean GB model [4].…”

Section: Resultssupporting

confidence: 66%

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

Yuasa

Mabuchi

2011

AMR

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The GB embrittlement mechanism of Fe enhanced by P segregation has been investigated by first-principles tensile tests because a P atom is a famous GB embrittler in Fe. The first-principles tensile tests have been performed on Fe with two P-segregated GBs, where P atoms are located at the different sites, and with a nonsegregated GB. The tensile strength and the strain to failure in the P-segregated GBs were lower than those in the nonsegegated GB. The first bond breaking occurred at the Fe-P bond owing to the covalent-like characteristics, although the charge densities were high at the Fe-P bonds even just before the bond breaking. This premature bond breaking of Fe-P was independent of the location of the P atom.

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Section: Resultssupporting

confidence: 66%

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

Yuasa

Mabuchi

2011

AMR

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“…Such hybridization peaks have been reported in Fe with B-and O-segregated GBs. 22 Thus, the Fe1 atom in the P-segregated GB model exhibited covalentlike characteristics, compared with that in the clean GB model. 13 The covalentlike bonding of Fe1-P corresponds to the localized and directional charge-density states in the P-segregated GB model, as shown in Figs.…”

Section: Fe3 Fe5mentioning

confidence: 91%

Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregatedΣ3grain boundary

Yuasa

Mabuchi

2010

Phys. Rev. B

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“…The HR mechanism again, has large detrimental effect for both, the CC mechanism acts in the opposite direction and is nearly twice as large for Bi than for B. Finally, the negative SS contribution is large [35,36,37,38,39] are defined through the difference of binding rather than segregation energies. The results, however, can be compared directly.…”

Section: The Reasons Behind Grain Boundary Strengtheningmentioning

confidence: 97%

Boron in copper: A perfect misfit in the bulk and cohesion enhancer at a grain boundary

Lozovoi

Paxton

2008

Phys. Rev. B

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Using first principles electronic structure methods, we calculate the effects of boron impurities in bulk copper and at surfaces and grain boundaries. We find that boron segregation to the ⌺5͑310͓͒001͔ grain boundary should strengthen the boundary up to 1.5 ML coverage ͑15.24 at./ nm 2 ͒. The maximal effect is observed at 0.5 ML and corresponds to boron atoms filling exclusively grain boundary interstices. In copper bulk, B causes significant distortion both in interstitial and regular lattice sites, for which boron atoms are either too big or too small. The distortion is compensated to a large extent when the interstitial and substitutional boron combine together to form a strongly bound dumbbell. Our prediction is that bound boron impurities should appear in a sizable proportion if not dominate in most experimental conditions. A large discrepancy between calculated heats of solution and experimental terminal solubility of B in Cu is found, indicating either a significant failure of the density functional approach or, more likely, strongly overestimated solubility limits in the existing B-Cu phase diagram.

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First-principles study on the effects of co-segregation of Ti, B and O on the cohesion of the α-Fe grain boundary

Cited by 14 publications

References 20 publications

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregatedΣ3grain boundary

Boron in copper: A perfect misfit in the bulk and cohesion enhancer at a grain boundary

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