MOLECULAR DYNAMICS (MD) SIMULATION OF UNIAXIAL TENSION OF CERIA AND GADOLINIA DOPED CERIA (GDC)

摘要

In this paper,molecular dynamics (MD) simulations are employed to investigate the mechanical behavior of monocrystal ceria and GDC. The effects of doping content and temperature are taken into consideration. The results show that phase transition can be observed for pure ceria or GDC with low doping content.However,for GDC with high doping contents,no phase transition appears any more.In addition, the fracture stress and Young's modulus are reduced for all samples by increasing the doping contents, the similar effect can also be observed with the temperature increases.