Molecular dynamics study on phase transition mechanism of tetragonal zirconia nanorods under uniaxial tension
Through molecular dynamics simulation,it is observed that the[001]oriented tetragonal zirconia nanopillars have two linear elastic deformation stress-strain relationships under tensile load.This phenomenon is the result of the phase transition from tetragonal structure to monoclinic structure.In order to further clarify the stress-strain curve,detailed studies including crystal structure analysis and atomic strain calculation were per-formed.The lattice orientation strongly affects the plastic deformation mechanism,that is,the[001]and[111]oriented nanopillars undergo phase transition under tensile load,while the[110]oriented nanopillars lead to brittle fracture.A significant temperature effect was observed.As the temperature increases from 300K to 1500K,the elastic modulus decreased linearly from 573.45GPa to 482.65GPa.In addition,the phase transition energy barrier is estimated by the light elastic band(NEB)theory,and it is observed that the phase transition energy barrier decreases with increasing temperature.This work will help to deepen the understanding of tetra-gonal to monoclinic phase transition and nano-scale mechanical behavior of zirconia.
国家科技期刊平台
NSTL
万方数据
维普
