Determination of bulk mechanical properties of nanostructures from molecular dynamic simulation
Duff, Richard A.
Kwon, Young W.
Luscombe, James H.
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Determining bulk mechanical properties from microscopic forces has become important in the light of utilizing nano-scale systems. The molecular dynamics model was used to determine the modulus of elasticity and shear modulus of pure metallic micro lattice structures. Preliminary results indicate that the modulii of elasticity is determined to within 15% accuracy for 5 different metals of 500-atom structures when compared to the experiment values of bulk materials. Furthermore the elastic modulus for copper structures was computed with different temperatures, different magnitudes of stresses and various kinds of dislocations. From the preliminary results, it is concluded that the model accurately determines the mechanical properties of the nano-scale systems.
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