Molecular Dynamics Study of the Effects of Nanopores on the Tensile Mechanical Properties of Crystalline CoSb3

• Published in: Journal of electronic materials 2014-06, Vol.43 (6), p.1837-1841
• Main Authors: Yang, Xu-qiu, Zhai, Peng-cheng, Cai, Chang, Liu, Li-sheng, Zhang, Qing-jie
• Format: Article
• Language: English
• Subjects: Applied sciences; Characterization and Evaluation of Materials; Chemistry and Materials Science; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Elasticity and anelasticity; Elasticity. Plasticity; Electronics and Microelectronics; Exact sciences and technology; Instrumentation; Materials Science; Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology; Metals. Metallurgy; Optical and Electronic Materials; Physics; Solid State Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Treatment of materials and its effects on microstructure and properties
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-013-2885-4

The effects of nanometer-size pores on the uniaxial tensile mechanical properties of single-crystal bulk CoSb 3 were investigated by classical molecular dynamics simulation. The pores were assumed to be cylindrical and uniformly distributed along two vertical principal crystallographic directions of a square lattice. The dependence of the effects of pores on pore diameter and porosity was examined separately, by varying pore diameter and porosity in the ranges a 0 –6 a 0 and 0.1–5%, respectively, where a 0 is the lattice constant of CoSb 3 . The results from simulation indicate that, at constant porosity, Young’s modulus remains almost constant whereas ultimate strength decreases as pore diameter increases. At constant pore diameter, Young’s modulus decreases monotonically as porosity increases exponentially; interestingly, variation of the ultimate strength is negligible. Numerically, the mechanical performance of systems containing nanopores is still desirable, although no better than that of the no-pore system. The results provide useful information for realistic application of skutterudites.