Positron annihilation on pure and carbon-doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-iron in thermal equilibrium

Schepper, L. De; Segers, D.; Dorikens‐Vanpraet, L.; Dorikens, M.; Knuyt, G.; Stals, L.M.; Moser, P.

doi:10.1103/physrevb.27.5257

Cited by 150 publications

(67 citation statements)

References 34 publications

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“…One can discern from Table 2 that the calculated E v value of the S site in W or Fe is compatible with corresponding experimental data [25,26], and that E v in W or Fe is bigger than the E b value of the S site, indicating that the vacancy formation in W or Fe bulk is more difficult than the embedding of He atom in the vacancy position. Moreover, the E b value of the S site in W or Fe is much smaller than the corresponding value of the T or O site.…”

Section: Solution Energysupporting

confidence: 71%

Doping of helium at Fe/W interfaces from first principles calculation

Yang

Chen

Fan

et al. 2016

Journal of Alloys and Compounds

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Section: Solution Energysupporting

confidence: 71%

Doping of helium at Fe/W interfaces from first principles calculation

Yang

Chen

Fan

et al. 2016

Journal of Alloys and Compounds

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“…89 eV which is comparable with other MD result (1.72 eV[28]) simulated with different interatomic potential and consistent with the experimental value of 2.0 ± 0.2 eV[29]. The binding energy between a Li atom and a vacancy was computed to be 3.35 eV.…”

supporting

confidence: 78%

Molecular dynamics study on diffusion behavior of Li in α-Fe

Gan

Han

et al. 2015

Computational Materials Science

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“…Table II compares the formation energies of vacancies and di-vacancies obtained by the BOP with DFT calculations [51][52][53][54] and experimental measurements. 55,56 Clearly, BOP calculations reproduce very well the formation energies of both vacancies and di-vacancies found in DFT calculations and experiments. Table II also contains the vacancy migration energy evaluated using the nudged elastic band (NEB) method.…”

Section: B Vacancies and Di-vacanciessupporting

confidence: 48%

Bond-order potential for magnetic body-centered-cubic iron and its transferability

2016

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We derived and thoroughly tested a bond order potential (BOP) for body-centered-cubic (BCC) magnetic iron that can be employed in atomistic calculations of a broad variety of crystal defects that control structural, mechanical and thermodynamic properties of this technologically most important metal. The constructed BOP reflects correctly the mixed nearly-free electron and covalent bonding arising from the partially filled d band as well as the ferromagnetism that is actually responsible for the stability of the BCC structure of iron at low temperatures. The covalent part of the cohesive energy is determined within the tight-binding bond model with the Green's function of the Schrödinger equation determined using the method of continued fractions terminated at a sufficient level of the moments of the density of states. This makes the BOP an O(N) method usable for very large numbers of particles. Only dd bonds are included explicitly but the effect of s electrons on the covalent energy is included via their screening of the corresponding dd bonds. The magnetic part of the cohesive energy is included using the Stoner model of itinerant magnetism. The repulsive part of the cohesive energy is represented, as in any tight-binding scheme, by an empirical formula. Its functional form is physically justified by studies of the repulsion in FCC solid argon under very high pressure where the repulsion originates from overlapping s and p closedshell electrons just as it does from closed-shell s electrons in transition metals squeezed into the ion core under the influence of the large covalent d-bonding. Testing of the transferability of the developed BOP to environments significantly different from those of the ideal BCC lattice was carried out by studying crystal structures and magnetic states alternative to the ferromagnetic BCC lattice, vacancies, di-vacancies, selfinterstitial atoms (SIAs), paths continuously transforming the BCC structure to different less symmetric structures and phonons. The results of these calculations are compared with either experiments or calculations based on the density functional theory (DFT) and they all show very good agreement. Importantly, the lowest energy configuration of SIAs agrees with DFT calculations that show that it is an exception within BCC transition metals, controlled by magnetism. Moreover, the migration energy of interstitials is very significantly lower than that of vacancies, which is essential for correct analysis of the effects of irradiation. Finally, the core structure and glide of ½<111> screw dislocations that control the plastic flow in single crystals of BCC metals was explored. The results fully agree with available DFT based studies and with experimental observations of the slip geometry of BCC iron at low temperatures.

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Positron annihilation on pure and carbon-dopedα-iron in thermal equilibrium

Cited by 150 publications

References 34 publications

Doping of helium at Fe/W interfaces from first principles calculation

Doping of helium at Fe/W interfaces from first principles calculation

Molecular dynamics study on diffusion behavior of Li in α-Fe

Bond-order potential for magnetic body-centered-cubic iron and its transferability

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