Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect

The present work has investigated the tensile mechanical behavior of the skutterudite CoSb3 single-crystal in the presence of antimony vacancies, since the antimony atoms in CoSb3 are active and are usually easy to lose in practice. The molecular dynamics simulation method is employed. The vacancy atoms, whose fraction is limited up to 5%, are chosen randomly. The virtual uniaxial tension is carried out by strain controlling along a principal crystallographic direction at 300 K. The specimens with vacancies show similar stress-strain response features to there of the perfect crystal. However, the effective Young's modulus decreases linearly with the increase of the vacancy content, and the ultimate strength drops substantially from no vacancy to even a small vacancy fraction. Temperature dependence of the simulation results is also considered. Both Young's modulus and the ultimate strength exhibit an approximately linear reduction with increasing temperature for a specific vacancy fraction, and moreover, the reduction rate is comparable for different vacancy fractions. The Vacancy distribution effect is briefly discussed as well. As the vacancy concentration becomes uniform, the ultimate strength of the material would be promoted significantly.