An Ab-Initio Study of Mechanical Behavior for (Aℓ-O)n Nanorods
A first principles approach based on DFT was used to study the mechanical behavior of the linear (Aℓ-O)n nanorods with n spanned 1 to 10. The minimum-energy configurations for the nanostructures are first found by fully relaxing the coordinates of the atoms. Virtual tension and compression tests were then conducted by applying a series of tensile/compressive deformations to the relaxed structures and calculating the corresponding forces required to maintain the equilibrium of the deformed nanorods. Hence, A force-strain curve is obtained for all the nanorods. The mechanical response of the two shortest nanorods is like that of the ductile aluminum, but the other longer nanorods deform like the brittle aluminum oxide. All the nanorods demonstrate a much higher compressive strength than tensile strength.
Key wordsfirst principles mechanical property alumina nanorods
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