On the interaction between radiation-induced defects and foreign interstitial atoms in α-iron

Николаев, А. Л.; Куренных, Т. Е.

doi:10.1016/j.jnucmat.2011.04.061

Cited by 17 publications

(6 citation statements)

References 29 publications

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“…Indeed, high-purity α-Fe samples always contain a few atomic part per million (appm) of C, N, and O atoms. Several experiments have pointed out that at such low concentrations, C and N may already have important effects on the V population in α-Fe [19][20][21][22][23]. These effects stem from an attractive binding between V and C or N, as confirmed by DFT calculations (see, e.g., Ref.…”

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confidence: 71%

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

et al. 2015

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By means of ab initio calculations combined to statistical mechanics, we provide new evidence that an experimentally undetectable tiny amount of impurities can be responsible for drastic changes in vacancy concentrations ([V]), inducing large deviations from an Arrhenius law even at low temperature. It is the case of O and N in α-Fe. The present finding is fully compatible with existing experiments, and changes the previous common vision that C has the dominant effect. This study provides a route for bridging the longstanding theoretical-experimental gap on the prediction of [V] in metals.

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confidence: 71%

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

et al. 2015

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“…The chromium content determined by energy dispersive X ray spectroscopy was 22.3 ± 0.1 at %. The procedure for the alloy prep aration is described in [6,7]. The samples were aged under low vacuum at 500°C during different times from 10 to 100 h.…”

Section: Methodsmentioning

confidence: 99%

Kinetics of α’-phase nucleation during thermal aging of Fe–22% Cr alloy

Рогожкин

Korchuganova

Aleev

2016

Inorg. Mater. Appl. Res.

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The initial stage of phase separation of binary Fe-22 at % Cr alloy during thermal aging at 500°C is studied at the atomic scale level by atom probe tomography. Upon the behavior analysis of pair correlation function of chromium atoms, long range correlations typical of spinodal decomposition are observed at short aging times, which disappear 25 h after aging. The analysis of 3D atomic maps shows that Cr rich regions form at the initial steps of decomposition, where the chromium concentration increases with an increase in the aging time. At the aging time of ~100 h, the chromium concentration in the center of these regions reaches 80 at %, which corresponds to the α' phase.

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“…We note in Table 3 that the off-center position (cfg 2 or cfg 3 ) for both C and N is always energetically more favorable than the substitution site (cfg 1 ), similar to the behaviors of C/N in other bcc metals. [27][28][29][30][31][32][33]46] Indeed, the off-center position can make the C/N keep as many interactions as possible with the vanadium neighbors, for example, the C/N at site 2 (the 1nn O-site of the vacancy center) interacts with four 1nn vanadium atoms, while the C/N at site 3 only binds two 1nn vanadium atoms. This is especially right for the C or N impurity, displaying strong C-vanadium or N-vanadium covalent-like bonding.…”

Section: The Property Of C/n-vacancy Interactionmentioning

confidence: 99%

“…Several experiments have shown that at concentrations as low as a few appm, C and N might already have significant influences on the structural defects, such as vacancies in other metals. [27][28][29][30] The observed effects gener-ally originate from an attractive interaction between the impurity atoms and the vacancies. Even though the solubility limits are low, the interactions of C/N impurities with the vacancies are strong enough according to the previous theoretical predictions.…”

Section: Introductionmentioning

confidence: 99%

Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

Hua

Liu

et al. 2016

Chinese Phys. B

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We studied the energetic behaviors of interstitial and substitution carbon (C)/nitrogen (N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site (O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from −6.00 eV to −5.00 eV, which is much deeper than that from −5.00 eV to −3.00 eV for the C-p states. Two impurities in bulk vanadium, C-C, C-N, and N-N can be paired up at the two neighboring Osites along the 111 direction and the binding energies of the pairs are 0.227 eV, 0.162 eV, and 0.201 eV, respectively. Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N-vanadium bonding containing a covalent component.

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On the interaction between radiation-induced defects and foreign interstitial atoms in α-iron

Cited by 17 publications

References 29 publications

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

Kinetics of α’-phase nucleation during thermal aging of Fe–22% Cr alloy

Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

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