Open Access

ARTICLE

The Atomistic Study of Textured Polycrystalline Nanofilms

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Computer Modeling in Engineering & Sciences 2010, 68(3), 297-312. https://doi.org/10.3970/cmes.2010.068.297

Abstract

Molecular dynamics method incorporating with parallel computing technique was employed to study the mechanical properties of textured polycrystalline nanofilms with fixed out-of-plane normal direction. The grain size and film thickness effects on both the elastic and plastic properties of the copper nanofilm were examined. It is shown from the simulation that the elastic and plastic properties (i.e., Young’s modulus, Poisson’s ratio, biaxial yield stress, etc) of textured polycrystalline nanofilms depend on the grain size and the film thickness. As the grain size of the nanofilm become larger, the Young’s modulus and biaxial yield stress increase but the Poisson’s ratio decreases. It is observed that both the grain boundary sliding and the dislocation emerging inside the grains are the dominant mechanisms for the plastic deformation and thus, the inverse Hall-Petch effect becomes prominent in polycrystalline nanofilm. Moreover, as the thickness of the nanofilm increases, the Young’s modulus increase but the biaxial yield stress does not show clear dependence.

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