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

GD Li and Y Li and QJ Zhang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 42, 1514-1521 (2013).

DOI: 10.1007/s11664-012-2305-1

Effects of disordered Zn atoms and nanopores on mechanical properties of beta-Zn4Sb3 are studied by using the molecular dynamics (MD) method. Due to the influence of disordered Zn atoms in beta-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 beta-Zn4Sb3.

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