Abstract
This paper reports molecular dynamics simulations performed to study the mechanical properties of Zn4Sb3 nanofilms. In the simulations, interatomic interactions are represented by an enhanced atomic potential, and the crystal structure is based on the core structure of β-Zn4Sb3. For tensile loading along the [0 1 0] direction, the stability of the crystal structure of the Zn4Sb3 nanofilms is analyzed by the radial distribution function method, and the stress–strain relation of the nanofilms is obtained at room temperature. Our present work indicates that the mechanical properties of Zn4Sb3 nanofilms are quite different from those of bulk Zn4Sb3 due to the impact of surface atoms of the nanostructure. From the atomic configuration, Zn4Sb3 nanofilms exhibit typical brittleness. The size effect and the strain-rate effect on the extension of Zn4Sb3 nanofilms are discussed in detail. Lastly, the mechanical properties of nanofilms based on different Zn4Sb3 crystal structure models are examined.
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