First-principles calculations of vacancy–solute element interactions in body-centered cubic iron

Ohnuma, Toshiharu; Soneda, Naoki; Iwasawa, Misako

doi:10.1016/j.actamat.2009.08.020

Cited by 127 publications

(85 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[61,97], but disagree with those of Vincent et al [58]. For copper our results are closest to those of Ohnuma et al [96], and close to those of Refs. [61,97], but differ significantly from others [58,59].…”

Section: A Vacancy Formation and Impurity-vacancy Binding Enthalpysupporting

confidence: 74%

See 1 more Smart Citation

First-principles analysis of solute diffusion in dilute bcc Fe- X alloys

2017

View full text Add to dashboard Cite

The diffusivities of substitutional impurity elements in iron have been computed with ab inito electronic density functional techniques, using exchange-correlation functional PW91. Excess entropies and the attempt frequency for a jump were determined by calculating phonon frequencies in the harmonic approximation. The influence of the degree of spontaneous magnetization on diffusivity is taken into account by means of the Girifalco model. The activation energy for diffusion has been determined by computing the vacancy formation energy, impurity-vacancy binding energies, migration barrier energies, and the effective energy associated with correlation of vacancy-mediated jump. For each type of impurity atom these contributions have been evaluated and analyzed up to and including the fifth nearest-neighbor shell of the impurity atom. It is found that impurities that have a low migration energy tend to have high effective energy associated with vacancy migration correlation, and vice versa, so that the total diffusion activation energies for all impurities are surprisingly close to each other. The strong effect of vacancy migration correlation is found to be associated with the high migration energy for iron self-diffusion, so that movement of vacancies through the iron bulk is in all cases, except cobalt, the limiting factor for impurity diffusion. The diffusivities calculated with the PW91 functional show good agreement with most of the experimental data for a wide range of elements.

show abstract

Section: A Vacancy Formation and Impurity-vacancy Binding Enthalpysupporting

confidence: 74%

“…For Mo we agree with Huang et al [57] and Refs. [61,97], but not with Ohnuma et al [96]. For some elements we did not find literature values to compare with Bi, Ca, Ge, Mg, Pb, and Sn.…”

Section: A Vacancy Formation and Impurity-vacancy Binding Enthalpymentioning

confidence: 48%

First-principles analysis of solute diffusion in dilute bcc Fe- X alloys

2017

View full text Add to dashboard Cite

show abstract

“…The major source of the strong attractive interaction at the nearest site B is probably due to the attractive interaction between N atom and vacancy. 36) Our calculation also showed that the N atom moves slightly toward vacancy by 0.04 nm from the original octahedral site after the energy optimisation. It is noted here that N atoms at A or C site, the 2nd nn octahedral site from vacancy, exhibits moderate attractive interaction of ΔE b = −0.25 eV and − 0.28 eV, which looks close to the Cr-N interaction of − 0.18 eV obtained by internal friction measurement.…”

Section: Cr-vacancy-n Interactionmentioning

confidence: 71%

“…The Cr-vacancy and Cr-Cr interaction energies were almost the same as the previous firstprinciples calculation. 35,36) The Cr-Cr interaction became attractive by the existence of vacancy when Cr was placed at H site or I site in Fig. 1(c).…”

Section: Cr-cr and Cr-vacancy Interactionmentioning

confidence: 99%

“…As the better dent resistance is obtained by the higher yield stress after paint baking, higher yield strength after forming and subsequent baking process is preferred. However, the amount of yield strength increase during baking at 170°C for 1.2 ks after 2% prestraining, which is a typical measure of BH, is limited to [30][31][32][33][34][35][36][37][38][39][40] MPa. This is because anti-aging property at room temperature deteriorates with increasing the amount of BH.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Improvement of Anti-aging Property at Low Temperature by Cr Addition in Bake Hardenable Ultra Low Nitrogen Steels

et al. 2015

View full text Add to dashboard Cite

Hydrogen–vacancy interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Мирзоев

Мирзаев

Верховых

2015

Physica Status Solidi (b)

View full text Add to dashboard Cite

Simulation of the paramagnetic state is still a challenge for computer material science. At the same time, for iron alloys the region of the paramagnetic state is important from the viewpoint of processing. The paper presents results of ab initio modeling of interaction of hydrogen atom with a vacancy in both ferromagnetic and (for the first time) paramagnetic bcc iron. The interaction energy calculations are carried out in the framework of the local spin density approximation (LSDA) by using the supercell LAPW-WIEN-2k method. To obtain the disordered distribution of magnetic moments the program package BINAR was used. Fifteen nonequivalent magnetic configurations were obtained. Five of them having the lowest energy were chosen for further analysis. The H-O site distance is 0.23 Åin both paramagnetic and ferromagnetic bcc iron. The energy of hydrogen trapping by the vacancy is 0.60 and 0.27 for paramagnetic and ferromagnetic state, respectively. It is found that weakening of the H-V interaction in the paramagnetic state is the consequence of magnetic effects.

show abstract

First-principles calculations of vacancy–solute element interactions in body-centered cubic iron

Cited by 127 publications

References 15 publications

First-principles analysis of solute diffusion in dilute bcc Fe- X alloys

First-principles analysis of solute diffusion in dilute bcc Fe- X alloys

Improvement of Anti-aging Property at Low Temperature by Cr Addition in Bake Hardenable Ultra Low Nitrogen Steels

Hydrogen–vacancy interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Contact Info

Product

Resources

About