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Experimental and computational study on the effect of yttrium on the phase stability of sputtered Cr–Al–Y–N hard coatings / F. Rovere in Acta materialia, Vol. 58 N° 7 (Avril 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 7 (Avril 2010) . - pp. 2708–2715 Titre : Experimental and computational study on the effect of yttrium on the phase stability of sputtered Cr–Al–Y–N hard coatings Type de document : texte imprimé Auteurs : F. Rovere, Auteur ; D. Music, Auteur ; J.M. Schneider, Auteur Année de publication : 2011 Article en page(s) : pp. 2708–2715 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : CrAlN  Phase  stability  Ab  initio  OpenMX Résumé : The effect of Y incorporation into cubic Cr–Al–N (B1) was studied using ab initio calculations, X-ray diffraction and energy-dispersive X-ray analysis of sputtered quaternary nitride films. The data obtained indicate that the Y incorporation shifts the critical Al content, where the hexagonal (B4) structure is stable, to lower values. The calculated critical Al contents of x ≈ 0.75 for Cr1−xAlxN and x ≈ 0.625 for Cr1−x−yAlxYyN with y = 0.125 are consistent with experimentally obtained values of x = 0.69 for Cr1−xAlxN and x = 0.68 and 0.61 for Cr1−x−yAlxYyN with y = 0.02 and 0.06, respectively. This may be understood based on the electronic structure. Both Cr and Al can randomly be substituted by Y. The substitution of Cr by Y increases the phase stability due to depletion of non-bonding (anti-bonding) states, while the substitution of Al by Y decreases the phase stability mainly due to lattice strain. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S135964541000008X [article] Experimental and computational study on the effect of yttrium on the phase stability of sputtered Cr–Al–Y–N hard coatings [texte imprimé] / F. Rovere, Auteur ; D. Music, Auteur ; J.M. Schneider, Auteur . - 2011 . - pp. 2708–2715. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 7 (Avril 2010) . - pp. 2708–2715 Mots-clés : CrAlN  Phase  stability  Ab  initio  OpenMX Résumé : The effect of Y incorporation into cubic Cr–Al–N (B1) was studied using ab initio calculations, X-ray diffraction and energy-dispersive X-ray analysis of sputtered quaternary nitride films. The data obtained indicate that the Y incorporation shifts the critical Al content, where the hexagonal (B4) structure is stable, to lower values. The calculated critical Al contents of x ≈ 0.75 for Cr1−xAlxN and x ≈ 0.625 for Cr1−x−yAlxYyN with y = 0.125 are consistent with experimentally obtained values of x = 0.69 for Cr1−xAlxN and x = 0.68 and 0.61 for Cr1−x−yAlxYyN with y = 0.02 and 0.06, respectively. This may be understood based on the electronic structure. Both Cr and Al can randomly be substituted by Y. The substitution of Cr by Y increases the phase stability due to depletion of non-bonding (anti-bonding) states, while the substitution of Al by Y decreases the phase stability mainly due to lattice strain. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S135964541000008X