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First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 / H. Zhang in Acta materialia, Vol. 58 N° 11 (Juin 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 11 (Juin 2010) . - pp. 4012–4018 Titre : First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 Type de document : texte imprimé Auteurs : H. Zhang, Auteur ; S.L. Shang, Auteur ; Y. Wang, Auteur Année de publication : 2011 Article en page(s) : pp. 4012–4018 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : First-principles  electron  theory  Intermetallic  compounds  Elastic  behavior  Thermodynamics Résumé : The elastic, phonon and thermodynamic properties of Al12Mg17 have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. The brittleness of Al12Mg17 that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410001655 [article] First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 [texte imprimé] / H. Zhang, Auteur ; S.L. Shang, Auteur ; Y. Wang, Auteur . - 2011 . - pp. 4012–4018. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 11 (Juin 2010) . - pp. 4012–4018 Mots-clés : First-principles  electron  theory  Intermetallic  compounds  Elastic  behavior  Thermodynamics Résumé : The elastic, phonon and thermodynamic properties of Al12Mg17 have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. The brittleness of Al12Mg17 that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410001655