Effect of alloying elements and impurities on interface properties in aluminum alloys

Razumovskiy, Vsevolod I.; Vekilov, Yu. Kh.; Razumovskiǐ, I. M.; Ruban, Andrei V.; Butrim, V. N.; Mironenko, V. N.

doi:10.1134/s1063783411110266

Cited by 12 publications

(4 citation statements)

References 23 publications

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“…Our analysis represents a complement to numerous previous studies of GBs which were focused predominantly on scalar characteristics (i.e., energy, strength, changes in inter-atomic bonds, as well as electronic structure and atomic configuration, see e.g., Refs. [4,20,89,90,91,92,93,94,95,96,97,98,99,100,101]). Our small-deformation anisotropic-elasticity assessment should be ideally extended in future by simulations of larger deformations [102,103,104,105] which have been rather rarely studied so far in case of GBs (see, e.g., Ref.…”

Section: Discussionmentioning

confidence: 99%

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si

et al. 2018

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Using quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with Σ5(210) grain boundaries (GBs) in cubic L12-structure Ni3Si. We assess the mechanical stability of interface states with two different chemical compositions at the studied GB by checking rigorous elasticity-based Born stability criteria. In particular, we show that a GB variant containing both Ni and Si atoms at the interface is unstable with respect to shear deformation (one of the elastic constants, C55, is negative). This instability is found for a rectangular-parallelepiped supercell obtained when applying standard coincidence-lattice construction. Our elastic-constant analysis allowed us to identify a shear-deformation mode reducing the energy and, eventually, to obtain mechanically stable ground-state characterized by a shear-deformed parallelepiped supercell. Alternatively, we tested a stabilization of this GB interface state by Al substituents replacing Si atoms at the GB. We further discuss an atomistic origin of this instability in terms of the crystal orbital Hamilton population (COHP) and phonon dispersion calculations. We find that the unstable GB variant shows a very strong interaction between the Si atoms in the GB plane and Ni atoms in the 3rd plane off the GB interface. However, such bond reinforcement results in weakening of interaction between the Ni atoms in the 3rd plane and the Si atoms in the 5th plane making this GB variant mechanically unstable.

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Section: Discussionmentioning

confidence: 99%

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si

et al. 2018

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“…Grain boundaries are ubiquitous defects in the vast majority of engineering materials, where they play an important role in governing a range of mechanical, functional and kinetic properties [1][2][3][4][5][6]. These properties can be affected by local chemistry, such as the common nonmetallic impurities such as H [7][8][9][10], B [11][12][13][14], C [14][15][16], N [16,17], O [16][17][18], Si [19,20], P [20,21] and S [20,22,23] that are abundant in service environments and conventional processing routes.…”

Section: Introductionmentioning

confidence: 99%

“…Wu et al [29] demonstrated that different metallic dopants prefer different substitutional sites at a given grain boundary, due to their different atomic sizes. For grain boundaries with nonmetallic impurities, previous work has shown that impurities favor grain boundary interstitial sites rather than substitutional sites at the interfaces [11,19,20,23,30]. Zhang et al [18] showed that the preferred segregation sites for small nonmetallic impurities (C, N and O) and large impurities (Si and S) are different at a Σ3 (111) grain boundary in V. It is worth noting that Σ3 (111) grain boundaries have excess volume in body centered cubic metals, which are not close packed.…”

Section: Introductionmentioning

confidence: 99%

Uncovering the influence of common nonmetallic impurities on the stability and strength of a Σ5 (310) grain boundary in Cu

et al. 2018

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“…Corrosion of metallic alloys occurs due to the cathodic-anodic reaction mechanism on the surface. This mechanism is a function of the heterogeneity of the alloys, impurities and alloying elements [3]. The poor resilience of carbon steels to general corrosion, and in specific environments to localized deterioration is due the absence of passive film formation on its surface [4].…”

Section: Introductionmentioning

confidence: 99%

Data and statistical evaluation of the protection effect of essential oil extracts on plain carbon steel in dilute acid media

Loto

Nnaji²

2022

J. Phys.: Conf. Ser.

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Optimal performance of corrosion inhibiting compounds significantly depends on specific range of inhibitor concentration and measurement time. Data on the protection effect of laurus cassia and rosmarinus angustifolius essential oil extracts on plain carbon steel in 0.5 M H2SO4 and HCl electrolyte was researched into by weight loss analysis. The data showed the admixed extracts were highly potent at the concentrations studied with protection effect typically above 95%. The protection effect increased progressively with measurement time at 1% to 2% extracts concentration beyond which (2.5% to 3% concentration) the results were generally constant. The extracts exhibited inhibition performance independent of concentration. Data on standard deviation showed the degree of deviation of protection effect with measurement time and concentration is minimal. The fraction of protection effect data above 90% protection in H2SO4 is 98% and 100% in HCl solution at limit of errors of 3.24% and 0%. Statistical data by analysis of variance shows both inhibitor concentration and measurement time remarkedly altered the protection effect of the extracts with statistical relevance values of 47.17% and 53.02 for concentration and 26.51% and 29.52% in H2SO4 and HCl solution.

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Effect of alloying elements and impurities on interface properties in aluminum alloys

Cited by 12 publications

References 23 publications

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si

Uncovering the influence of common nonmetallic impurities on the stability and strength of a Σ5 (310) grain boundary in Cu

Data and statistical evaluation of the protection effect of essential oil extracts on plain carbon steel in dilute acid media

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