Atomistic Simulation of Defect Energy in Pyrochlores and its Effect on Disorder
To enhance the high-temperature stability of zirconate pyrochiore structures,one has to focus on their transformation to the disordered state,fluorite.An atomistic simulation calculation is presented in this paper to predict the propensity of rare earth zirconate pyrochlores to transform to fluorite at high temperature.By detailed calculation of defect formation energy of cation antisites and Frenkel pair,as well as their interactions,the mechanisms of disorder transformation are ascertained.The results show that the tendency of cation disorder is less than the anions and disorder transformation will accelerate in advanced stage.The calculation of defect energy in pyrozirconates with different cation on the A site have proved helpful in unraveling their different order-disorder transformation tendency.
Atomistic simulation Pyrochlore Defect energy
Zhang Hui-ling Fan Qun-bo Wang Fu-chi Zhang Feng
School of Materials Science and Engineering,Beijing Institute of Technology,Beijing 100081,China
国际会议
The Fifth China International Conference on High-Performance Ceramics (第五届先进陶瓷国际研讨会(CICC-5))
长沙
英文
1689-1691
2007-05-10（万方平台首次上网日期，不代表论文的发表时间）