The influence of grain boundary sulfur concentration on the intergranular brittleness of nickel of different purities

Loier, C.; Boos, J. Y.

doi:10.1007/bf02642336

Cited by 31 publications

(5 citation statements)

References 10 publications

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“…A detailed study explicitly treating S diffusion from first principles is beyond the scope of this work. Experimentally it is known that S diffuses to the GB [1][2][3][4][5][6][7][8][9], which is consistent with our results of low-energy positions of S impurities being associated with the GB. The concentrations were chosen with experiments in mind [3,9]: for = 1.0 in our case, the equivalent concentration to experimental ones would be approximately 9%, taking into account the total amount of Ni atoms that the supercell contains in the neighborhood of the GB.…”

Section: Resultssupporting

confidence: 92%

“…Low-energy interstitial positions for the S impurity atoms at the GB are the stable sites, versus the substitutional defect sites in the bulk fcc crystal. This already highlights the importance of GBs in chemical embrittlement and is consistent with the experimentally observed S segregation to GBs [1][2][3][4][5][6][7][8][9].…”

Section: Discussionsupporting

confidence: 87%

“…θ is the dihedral angle between the slip and decohesion plane. considering the possible intersections of {0 1 2} planes for the two different Burgers vectors 1 . This is presented in table 3.…”

Section: Generalized-stacking-fault Energy At a Gbmentioning

confidence: 99%

“…Much experimental effort has been devoted to the study of S impurities in Ni. These impurities segregate at the grain boundaries (GBs) [1][2][3][4][5][6][7][8][9] and lead to a transition from ductile transgranular to brittle intergranular fracture at high concentrations in microcrystalline materials [1][2][3][4][5][6][7]. Recent experimental work identified a critical S impurity concentration for this transition, accompanied by amorphization [9].…”

Section: Introductionmentioning

confidence: 99%

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Sulfur-induced embrittlement of nickel: a first-principles study

Schusteritsch¹,

Kaxiras²

2012

Modelling Simul. Mater. Sci. Eng.

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We study the embrittlement of Ni due to the presence of S impurities, considering their effect in the bulk and at grain boundaries (GBs). For bulk Ni, we employ Rice's theory based on generalized-stacking-fault energetics and the unstable stacking energy criterion. We use first-principles density-functionaltheory calculations to determine the ductility parameter D = γ s /γ us , the ratio of the surface energy γ s to the unstable stacking energy γ us , for bulk Ni with substitutional S impurities. Similar arguments based on Rice's theory for the mechanical properties of GBs are invoked. We study the 5(0 1 2) GB with interstitial S impurities, in which case D is defined as the ratio of the work of separation W s and the unstable stacking energy γ us , to model the competition between grain decohesion and shear-induced plastic deformation due to grain boundary sliding (GBS). The presence of S impurities is found to increase the value of D by ∼40% in bulk Ni, but reduces it by over 80% for the GB. These results support earlier suggestions that embrittlement of Ni by S impurities is related to their effect on GBs. We further calculate relevant tensile and shear stresses to study the expected fracture mode and find that intergranular crack propagation accommodated by GBS is inhibited in the system considered here.

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Section: Resultssupporting

confidence: 92%

Section: Discussionsupporting

confidence: 87%

Section: Generalized-stacking-fault Energy At a Gbmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Sulfur-induced embrittlement of nickel: a first-principles study

Schusteritsch¹,

Kaxiras²

2012

Modelling Simul. Mater. Sci. Eng.

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“…Some additives, such as thiourea and SPS, contain sulfur atoms in the molecules [22]. These sulfur atoms in a boundary of polycrystalline metallic materials will cause a brittle fracture under stress [23]. Hence, additives not containing sulfur atoms are desirable for making an electrodeposited metallic film with ductility.…”

Section: Introductionmentioning

confidence: 99%

Random crystal orientation and tensile strength of nanocrystalline dumbbell-shaped copper thick films electrodeposited from acidic aqueous solutions containing polyethylene glycol

Kawakami,

Saeki,

Ohgai

2023

Mater. Res. Express

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Nanocrystalline thick copper films with the thickness of ∼250 μm were electrochemically synthesized from an acidic aqueous solution containing polyethylene glycol (PEG) with the average molecular weight of 3,000 to investigate the preferential crystal orientation and mechanical properties such as microhardness and tensile strength. By addition of PEG to the electrolytic bath, the cathode potential was shifted to a less noble direction during the electrodeposition and the average crystallite size of electrodeposited copper thick films was decreased. The copper thick films electrodeposited from the solution without PEG exhibited a preferentially orientation in (220) texture while that obtained from the solution containing PEG was composed of nanocrystals with random crystal orientation that containing (111) and (200) textures. The micro-Vickers hardness, tensile strength, and elongation of the electrodeposited copper thick films reached up to 133 HV, 234 MPa, and 13.1%, respectively. These improvements in mechanical properties can be explained by the grain refinement effect and the random crystal orientation effect.

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Grain Boundary Segregation. Grain Boundary Diffusion

Aucouturier

1985

Springer Series in Solid-State Sciences

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The influence of grain boundary sulfur concentration on the intergranular brittleness of nickel of different purities

Cited by 31 publications

References 10 publications

Sulfur-induced embrittlement of nickel: a first-principles study

Sulfur-induced embrittlement of nickel: a first-principles study

Random crystal orientation and tensile strength of nanocrystalline dumbbell-shaped copper thick films electrodeposited from acidic aqueous solutions containing polyethylene glycol

Grain Boundary Segregation. Grain Boundary Diffusion

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