NickelMaghrebV1, France, Analysis, bibRecord, 000187

First-principles calculations of the diffusion of atomic oxygen in nickel : thermal expansion contribution

Identifieur interne : 000187 ( France/Analysis ); précédent : 000186; suivant : 000188

First-principles calculations of the diffusion of atomic oxygen in nickel : thermal expansion contribution

Auteurs : E. H. Megchiche [France, Algérie] ; M. Amarouche [Algérie] ; C. Mijoule [France]

Source :

Journal of physics. Condensed matter : (Print) [ 0953-8984 ] ; 2007.

RBID : Pascal:07-0393800

Descripteurs français

Pascal (Inist)
- Méthode fonctionnelle densité, Hétérodiffusion, Dilatation thermique, Impureté interstitielle, Energie activation, Transfert charge, Site cristallographique, Etat métastable, Addition oxygène, Nickel, Ni, 6630J, Calcul PAW.
Wicri :
- topic : Nickel.

English descriptors

KwdEn :
- Activation energy, Charge transfer, Crystallographic site, Density functional method, Impurity diffusion, Interstitial impurities, Metastable states, Nickel, Oxygen additions, PAW calculation, Thermal expansion.

Abstract

Within the framework of density functional theory using the projector augmented-wave (PAW) method, we present some energetic properties of atomic oxygen interstitials in crystalline Ni, i.e. the insertion and activation energies of the O diffusion. Concerning the activation energy, two pathways for the migration process are studied. The charge transfer process between atomic oxygen and nickel atoms is analysed in the interstitial sites. We find that the interstitial octahedral site (O site) is lower in energy than the tetrahedral site (T site). The most favourable pathway for the migration between two octahedral sites corresponds to an intermediate metastable state located in a tetrahedral site. Concerning the charge transfers we find that the atomic oxygen ionizes as O- and that the electron migrates essentially from the Ni nearest neighbours of atomic oxygen. In addition, the thermal expansion contribution through the dilatation of the solid is studied. When the thermal expansion is introduced, we show that the insertion process is stabilized and that the tetrahedral insertion energy becomes nearly equal to the octahedral ones. However, the activation energy decreases with the dilatation. Taking into account the thermal expansion effects, our results are consistent with the more reliable experimental data.

Affiliations:

Links to Exploration step

Pascal:07-0393800

Le document en format XML

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<front><div type="abstract" xml:lang="en">Within the framework of density functional theory using the projector augmented-wave (PAW) method, we present some energetic properties of atomic oxygen interstitials in crystalline Ni, i.e. the insertion and activation energies of the O diffusion. Concerning the activation energy, two pathways for the migration process are studied. The charge transfer process between atomic oxygen and nickel atoms is analysed in the interstitial sites. We find that the interstitial octahedral site (O site) is lower in energy than the tetrahedral site (T site). The most favourable pathway for the migration between two octahedral sites corresponds to an intermediate metastable state located in a tetrahedral site. Concerning the charge transfers we find that the atomic oxygen ionizes as O- and that the electron migrates essentially from the Ni nearest neighbours of atomic oxygen. In addition, the thermal expansion contribution through the dilatation of the solid is studied. When the thermal expansion is introduced, we show that the insertion process is stabilized and that the tetrahedral insertion energy becomes nearly equal to the octahedral ones. However, the activation energy decreases with the dilatation. Taking into account the thermal expansion effects, our results are consistent with the more reliable experimental data.</div>
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Serveur d'exploration sur le nickel au Maghreb

First-principles calculations of the diffusion of atomic oxygen in nickel : thermal expansion contribution

First-principles calculations of the diffusion of atomic oxygen in nickel : thermal expansion contribution

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

	Serveur d'exploration sur le nickel au Maghreb
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