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Effects of Disordered Atoms and Nanopores on Mechanical Properties of β-Zn4Sb3: a Molecular Dynamics Study

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Abstract

Effects of disordered Zn atoms and nanopores on mechanical properties of β-Zn4Sb3 are studied by using the molecular dynamics (MD) method. Due to the influence of disordered Zn atoms in β-Zn4Sb3, the elastic modulus decreases from 90.85 GPa to 68.17 GPa, a decrease of 24.96%. The ultimate tensile stress decreases from 18.25 GPa to 9.96 GPa, a decrease of 45.42%. The fracture strain decreases from 32.7% to 20.8%, a decrease of 36.39%. Due to the influence of nanopores, the elastic modulus decreases with growing porosity, and the relationship between the elastic modulus and porosity leads to a scaling law. It seems that the porous radius and porous distribution are also important factors influencing the ultimate tensile stress and fracture strain, in addition to the porosity. However, our simulation results demonstrate that disordered Zn atoms and nanopores reduce the structural stability, dramatically decreasing the mechanical properties of β-Zn4Sb3.

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Authors and Affiliations

  1. Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan, 430070, China

    Guodong Li & Yao Li

  2. State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

    Qingjie Zhang, Lisheng Liu & Pengcheng Zhai

Authors
  1. Guodong Li
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  2. Yao Li
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  3. Qingjie Zhang
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  4. Lisheng Liu
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  5. Pengcheng Zhai
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Correspondence to Yao Li.

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Li, G., Li, Y., Zhang, Q. et al. Effects of Disordered Atoms and Nanopores on Mechanical Properties of β-Zn4Sb3: a Molecular Dynamics Study. J. Electron. Mater. 42, 1514–1521 (2013). https://doi.org/10.1007/s11664-012-2305-1

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  • DOI: https://doi.org/10.1007/s11664-012-2305-1

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