Molecular Dynamics Study of the Mechanical Properties of Single-Crystal Bulk -Zn4Sb3: Vacancy and Temperature Effects

GD Li and Y Li and QJ Zhang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 41, 1470-1475 (2012).

DOI: 10.1007/s11664-012-2010-0

The molecular dynamics method is employed to study the mechanical properties of single-crystal bulk -Zn4Sb3. According to the interatomic potential obtained from first-principles calculation and fitting to the ground-state physical equations, the stress-strain curves of single- crystal bulk -Zn4Sb3 under different conditions, which include Zn atom vacancy and temperature effects, are presented. From the stress-strain responses, single-crystal bulk -Zn4Sb3 exhibits typical nonlinear elastic brittleness of thermoelectric materials. With increasing Zn atom vacancy proportion, the mechanical properties of single-crystal bulk -Zn4Sb3 gradually degrade. When the Zn atom vacancy proportion reaches 10% in the vacancy model, the elastic modulus and the ultimate stress are found to decrease by 30% and 50% compared with the full-occupancy model. With increasing temperature from 300 K to 700 K, the crystal structure of the vacancy model of -Zn4Sb3 maintains stability, and the mechanical properties are degraded slowly. The mechanical properties along the 001 axis are better than along the 010 axis.

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