t-ZrO2晶体中Cr^3＋和La^3＋的杂质取代效应

Cr^(3+) and La^(3+) dopant substitutions in tetragonal-ZrO_2

利用分子模拟技术评价了含Cr^(3+)和La^(3+)杂质的t-ZrO_2晶体缺陷的性质。在推导、拟合和验证计算模型的势能参数,以及建立合适的体系模型后,研究了t-ZrO_2晶体的内在缺陷和外来缺陷的性质,预测出:La^(3+)较Cr^(3+)容易掺入t-ZrO_2晶体中;在本研究范围内缺陷簇[La′_(Zr)·V(?)_O·La′_(Zr)]~×最容易生成;La^(3+)掺杂到t-ZrO_2晶体后将阻止Cr^(3+)的进入。

Molecular simulation techniques have bean used to evaluate the defect properties of Cr^3＋ and La^3＋ doped t-Zirconia after potential parameters being rederived, fit and validated. Suitable system models for different dopant content have been built, in which the largest super cell contains 1296 atoms. A series of intrinsic and extrinsic defects in t-ZrO2 have been studied. Favorable dopant between Cr^3＋ and La^3＋ （on energetic grounds） is predicted to be La^3＋. The formation of [La＇ Zr ·V＂o· La＇ Zr ]^x is the most favored within three investigated defect clusters. La^3＋ pre-doping plays important role in preventing the introduction of Cr^3＋ into t-ZrO2.