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Molecular dynamics study of two dimensional silicon dioxides with in-plane negative poisson's ratio
, Article Computational Materials Science ; Volume 153 , 2018 , Pages 258-267 ; 09270256 (ISSN) ; Tavakoli, R ; Jafary Zadeh, M ; Sharif University of Technology
Abstract
In the present work, the mechanical properties, in particular, the Poisson's ratio of four two-dimensional silica structures, called here α,β,γ and δ are studied by means of molecular dynamics simulations. The α structure has been synthesized experimentally and the others have been reported as the most stable low-energy structures that reveal in-plane negative Poisson's ratio based on the first principles calculations. Among these structures, β-silica exhibits the largest in-plane negative Poisson's ratio which is 2–4 times higher than penta-graphene. Our results illustrate that the classical molecular dynamics simulation reproduces results in agreement with those of the first principles...