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Validity and size-dependency of cauchy–born hypothesis with Tersoff potential in silicon nano-structures
, Article Computational Materials Science ; Volume 63 , October , 2012 , PP. 168–177 ; Dormohammadi, H. (Hossein) ; Sharif University of Technology
Abstract
One of the most popular constitutive rules that correlate the continuum and atomic properties in multi-scale models is the Cauchy–Born (CB) hypothesis. Based on this constitutive law of continuum media, it assumes that all atoms follow the deformation subjected to the boundary of crystal. In this paper, the validity and failure of CB hypothesis are investigated for the silicon nano-structure by comparison of the continuum and atomic properties. In the atomistic level, the stresses and position of atoms are calculated using the molecular dynamics (MD) simulation based on the Tersoff inter-atomic potential. The stresses and strains are compared between the atomistic and continuous media to...
Validity and size-dependency of Cauchy-Born hypothesis with Tersoff potential in silicon nano-structures
, Article Computational Materials Science ; Volume 63 , 2012 , Pages 168-177 ; 09270256 (ISSN) ; Dormohammadi, H ; Sharif University of Technology
Elsevier
2012
Abstract
One of the most popular constitutive rules that correlate the continuum and atomic properties in multi-scale models is the Cauchy-Born (CB) hypothesis. Based on this constitutive law of continuum media, it assumes that all atoms follow the deformation subjected to the boundary of crystal. In this paper, the validity and failure of CB hypothesis are investigated for the silicon nano-structure by comparison of the continuum and atomic properties. In the atomistic level, the stresses and position of atoms are calculated using the molecular dynamics (MD) simulation based on the Tersoff inter-atomic potential. The stresses and strains are compared between the atomistic and continuous media to...