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Prediction of structural, electronic and elastic properties of Y2Ti2O7 and Y2TiO5 / Yong Jiang in Acta materialia, Vol. 58 N° 5 (Mars 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 5 (Mars 2010) . - pp. 1536–1543 Titre : Prediction of structural, electronic and elastic properties of Y2Ti2O7 and Y2TiO5 Type de document : texte imprimé Auteurs : Yong Jiang, Auteur ; John R. Smith, Auteur ; G. Robert Odette, Auteur Année de publication : 2011 Article en page(s) : pp. 1536–1543 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Density  functional  Simulation  Elastic  behavior  Y2Ti2O7  Y2TiO5 Résumé : Density functional theory calculations have been performed to study the structural, electronic and elastic properties, and formation energies, of pyrochlore Y2Ti2O7 and orthorhombic Y2TiO5. These oxides are among the hardening features in nano-dispersion-strengthened ferritic alloys that are promising for future advanced fission/fusion energy applications. Calculations employ pseudo-potentials generated within the projector-augmented wave (PAW) method and the generalized gradient approximation (GGA) as well as the local density approximation (LDA) to the exchange–correlation functional. The calculated equilibrium structural parameters agree well with experiment for both oxides. The PAW–GGA yields the better bulk modulus of Y2Ti2O7, and hence is used for all the elastic calculations. A complete set of elastic parameters for both oxides are reported. Analysis of electron localization functions, charge densities, and densities of states suggest that the oxide bonds are highly ionic, but with some covalent character. In both cases the Ti–O bonds exhibit higher covalency than the Y–O bonds. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007642 [article] Prediction of structural, electronic and elastic properties of Y2Ti2O7 and Y2TiO5 [texte imprimé] / Yong Jiang, Auteur ; John R. Smith, Auteur ; G. Robert Odette, Auteur . - 2011 . - pp. 1536–1543. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 5 (Mars 2010) . - pp. 1536–1543 Mots-clés : Density  functional  Simulation  Elastic  behavior  Y2Ti2O7  Y2TiO5 Résumé : Density functional theory calculations have been performed to study the structural, electronic and elastic properties, and formation energies, of pyrochlore Y2Ti2O7 and orthorhombic Y2TiO5. These oxides are among the hardening features in nano-dispersion-strengthened ferritic alloys that are promising for future advanced fission/fusion energy applications. Calculations employ pseudo-potentials generated within the projector-augmented wave (PAW) method and the generalized gradient approximation (GGA) as well as the local density approximation (LDA) to the exchange–correlation functional. The calculated equilibrium structural parameters agree well with experiment for both oxides. The PAW–GGA yields the better bulk modulus of Y2Ti2O7, and hence is used for all the elastic calculations. A complete set of elastic parameters for both oxides are reported. Analysis of electron localization functions, charge densities, and densities of states suggest that the oxide bonds are highly ionic, but with some covalent character. In both cases the Ti–O bonds exhibit higher covalency than the Y–O bonds. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007642