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Atomistic modeling of interfaces and their impact on microstructure and properties / Y. Mishin in Acta materialia, Vol. 58 N° 4 (Fevrier 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 4 (Fevrier 2010) . - pp. 1117–1151 Titre : Atomistic modeling of interfaces and their impact on microstructure and properties Type de document : texte imprimé Auteurs : Y. Mishin, Auteur ; M. Asta, Auteur ; Ju Li, Auteur Année de publication : 2011 Article en page(s) : pp. 1117–1151 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Atomistic  modeling  Interatomic  potentials  First-principles  methods  Molecular  dynamics  Interfaces Résumé : Atomic-level modeling of materials provides fundamental insights into phase stability, structure and properties of crystalline defects, and to physical mechanisms of many processes ranging from atomic diffusion to interface migration. This knowledge often serves as a guide for the development of mesoscopic and macroscopic continuum models, with input parameters provided by atomistic models. This paper gives an overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials. Modern computer simulation methodologies are discussed and illustrated by several applications related to thermodynamic, kinetic and mechanical properties of materials. Existing challenges and future research directions in this field are outlined. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007526 [article] Atomistic modeling of interfaces and their impact on microstructure and properties [texte imprimé] / Y. Mishin, Auteur ; M. Asta, Auteur ; Ju Li, Auteur . - 2011 . - pp. 1117–1151. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 4 (Fevrier 2010) . - pp. 1117–1151 Mots-clés : Atomistic  modeling  Interatomic  potentials  First-principles  methods  Molecular  dynamics  Interfaces Résumé : Atomic-level modeling of materials provides fundamental insights into phase stability, structure and properties of crystalline defects, and to physical mechanisms of many processes ranging from atomic diffusion to interface migration. This knowledge often serves as a guide for the development of mesoscopic and macroscopic continuum models, with input parameters provided by atomistic models. This paper gives an overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials. Modern computer simulation methodologies are discussed and illustrated by several applications related to thermodynamic, kinetic and mechanical properties of materials. Existing challenges and future research directions in this field are outlined. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007526