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Liquid structure as a guide for phase stability in the solid state / Emre S. Tasci in Acta materialia, Vol. 58 N° 2 (Janvier 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 2 (Janvier 2010) . - pp. 449-456 Titre : Liquid structure as a guide for phase stability in the solid state : discovery of a stable compound in the Au–Si alloy system Type de document : texte imprimé Auteurs : Emre S. Tasci, Auteur ; Marcel H.F. Sluiter, Auteur ; Alain Pasturel, Auteur Article en page(s) : pp. 449-456 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Crystal  structure  Modelling  Amorphous  materials  Metallic  glasses  Datamining Index. décimale : 669 Métallurgie Résumé : A new crystalline ground state was discovered in the Au–Si system through first-principles electronic structure calculations. The new structure was found using the experimentally and theoretically determined local atomic structure in the liquid as a guide for the solid state. Local atomic structure in the liquid was matched with that for all known crystal structures as compiled in the Pauling File structural database. The best matching crystalline structures were then explicitly calculated using first-principles methods. Most candidate crystal structures were found to be close, but above the enthalpy of a composition weighted average of the face-centered cubic Au and diamond structure Si terminal phases, but one crystal structure was more stable than the terminal phases by about 10 meV atom–1 at T = 0 K. As first-principles simulations of local structure are feasible for most liquid alloys, the present methodology is applicable to other alloys lying near a eutectic composition. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235556%23 [...] [article] Liquid structure as a guide for phase stability in the solid state : discovery of a stable compound in the Au–Si alloy system [texte imprimé] / Emre S. Tasci, Auteur ; Marcel H.F. Sluiter, Auteur ; Alain Pasturel, Auteur . - pp. 449-456. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 2 (Janvier 2010) . - pp. 449-456 Mots-clés : Crystal  structure  Modelling  Amorphous  materials  Metallic  glasses  Datamining Index. décimale : 669 Métallurgie Résumé : A new crystalline ground state was discovered in the Au–Si system through first-principles electronic structure calculations. The new structure was found using the experimentally and theoretically determined local atomic structure in the liquid as a guide for the solid state. Local atomic structure in the liquid was matched with that for all known crystal structures as compiled in the Pauling File structural database. The best matching crystalline structures were then explicitly calculated using first-principles methods. Most candidate crystal structures were found to be close, but above the enthalpy of a composition weighted average of the face-centered cubic Au and diamond structure Si terminal phases, but one crystal structure was more stable than the terminal phases by about 10 meV atom–1 at T = 0 K. As first-principles simulations of local structure are feasible for most liquid alloys, the present methodology is applicable to other alloys lying near a eutectic composition. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235556%23 [...]