Impact of the clusterization on the solubility of oxygen and vacancy concentration in nickel: A multi-scale approach

Connétable, Damien; David, Matthieu; Prillieux, Aurélien; Young, David J.; Monceau, Daniel

doi:10.1016/j.jallcom.2017.03.018

Cited by 12 publications

(18 citation statements)

References 30 publications

(36 reference statements)

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“…We now investigate the interactions between a vacancy and one or several interstitial elements. As stated in previous works [1][2][3][4]7,31], we will see that some of them (H, 0, B and C) interact with vacancies and can form VX m clusters. ln previous works [5,9,10], aluminum has been used several times as reference system in the study of H clusters formation, but no studies have been carried out on other interstitial elements (C, N, 0 and B).…”

Section: Formation Of Vx M Clusterssupporting

confidence: 73%

“…Contrary to nickel [7,24), in which the most stable positions for ail interstitial species are the octahedral sites, the most stable configuration in Al depends on the atom.…”

Section: Ldeal Solubilitymentioning

confidence: 84%

“…Therefore, the concentration of interstitial elements and point defects can be significantly different from what is expected with conventional laws (like Sieverts' law [61). For instance, in the case of nickel [1,7], it has been shown that O and H atoms can form high concentrations of clusters (VnXm, composed of n V vacancies and m X atoms), especially at low and intermediate temperatures. In the case of iron, Schuler et al [4] have shown that C atoms can form V 2 C 2 clusters in a non-negligible concentration.…”

Section: Introductionmentioning

confidence: 99%

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Study of vacancy-(H,B,C,N,O) clusters in Al using DFT and statistical approaches: Consequences on solubility of solutes

Connétable

David

2018

Journal of Alloys and Compounds

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Keywords:Aluminum lnterstitial elements DFr Statistical approach Clusters This article is a study of the solubility of interstitial atoms in aluminum using a multi-scale approach. We focused on hydrogen, baron, carbon, nitrogen and oxygen atoms (labeled X). We studied isolated atoms as well as the possible formation of clusters with and without vacancies (V), i.e., Xm, VXm and V2Xm (m 2: 0). Formation and segregation energies are first obtained using first-principles calculations, subse quently, a statistical approach is employed in order to evaluate the concentration of impurities and defects according to the temperature. For instance, we find that, in solute solution, H, N and O atoms prefer to be located in tetrahedral sites, and C and B atoms in octahedral sites. The chemical and ener getic interactions between the interstitials, the metal and the vacancies are consequently presented and analyzed in detail. Results show that certain species prefer to interact with themselves, thus forming Xm clusters, and others with vacancies, thus forming stable VXm clusters in the metal. Using a statistical approach, we finally discuss the formation of clusters according to the temperature and the X concen tration. At low and intermediate temperatures (below 600 K), we found that the atoms prefer to form clusters rather than stay isolated in aluminum. We show that H and B atoms are the only elements likely to increase vacancy concentration.

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Section: Formation Of Vx M Clusterssupporting

confidence: 73%

“…Contrary to nickel [7,24), in which the most stable positions for ail interstitial species are the octahedral sites, the most stable configuration in Al depends on the atom.…”

Section: Ldeal Solubilitymentioning

confidence: 84%

Section: Introductionmentioning

confidence: 99%

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Study of vacancy-(H,B,C,N,O) clusters in Al using DFT and statistical approaches: Consequences on solubility of solutes

Connétable

David

2018

Journal of Alloys and Compounds

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“…Equations (9) or (10) and (17) can now be used to determine the atomic fraction of interstitial H atoms and the atomic fraction of H atoms trapped in vacancies, respectively, provided that the chemical potential  is known. The limit of validity of this model is reached at a concentration around 10 -2 at.…”

Section: -Hydrogen Solubility In Tungsten With Single Vacanciesmentioning

confidence: 99%

Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data

Hodille

Fernández

Piazza

et al. 2018

Phys. Rev. Materials

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In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen concentration is calculated given a flux of hydrogen, a temperature of implantation, and the energy of the incoming hydrogen ions as independent variables. This global model is built step by step; an equilibrium between atomic hydrogen within bulk tungsten and a molecular hydrogen gas phase is first considered, and the calculated solubility is compared with experimental results.Subsequently, a kinetic model is used to determine the chemical potential for hydrogen in the sub-surface of tungsten. Combining both these models, two regimes are established in which hydrogen is preferentially trapped at either interstitial sites or in vacancies. We deduce from our model that the existence of these two regimes is driven by the temperature of the implanted tungsten sample; above a threshold or transition temperature is the interstitial regime, below is the vacancy regime in which super-saturated layers form within tenths of angstrom below the surface. A simple analytical expression is derived for the co-existence of the two regimes depending on the implantation temperature, the incident energy and the flux of the hydrogen ions which we use to plot the corresponding phase diagram.

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“…PO 2 calculated by HSC Chemistry 9.0. Hydrogen dissolution in nickel and presence of slight O 2 (< 1 ppm) favors vacancy agglomeration and subsequent growth of pores at the grain boundaries [25].…”

Section: Coating Characteristicsmentioning

confidence: 99%

Oxidation of electroless Ni–P coated AISI 430 alloy and effect of pre-reduction

King

Mahapatra

2020

SN Appl. Sci.

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The oxidation behavior of electroless Ni-P coated AISI 430 alloy was investigated at 800 °C in moisture-saturated (~ 3% H 2 O) air. Effect of pre-reduction in dry hydrogen (Ar-3%H 2 ) at 800 °C on the oxidation behavior of the Ni-P coated AISI 430 was also studied. Microstructure, chemical composition, and compound/oxide phase formation across the oxide layer were analyzed by scanning electron microscopy, energy dispersive spectroscopy, and X-ray diffraction techniques. Iron oxide Fe 2 NiO 4 spinel along with other oxide and spinel phases are found in the multilayered oxide scale for both the Ni-P coated and pre-reduced Ni-P coated AISI 430 alloy. Ni-P coating crystallization and oxidation initiates the oxidation for the electroless sample. Ni 3 P and FeNi 3 intermetallic compounds formed during reduction initiates the oxidation of the pre-reduced sample.

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Impact of the clusterization on the solubility of oxygen and vacancy concentration in nickel: A multi-scale approach

Cited by 12 publications

References 30 publications

Study of vacancy-(H,B,C,N,O) clusters in Al using DFT and statistical approaches: Consequences on solubility of solutes

Study of vacancy-(H,B,C,N,O) clusters in Al using DFT and statistical approaches: Consequences on solubility of solutes

Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data

Oxidation of electroless Ni–P coated AISI 430 alloy and effect of pre-reduction

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