【摘要】 利用分子模拟技术评价了含Cr³⁺和La³⁺杂质的t-ZrO₂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-ZrO₂晶体的内在缺陷和外来缺陷的性质,预测出:La³⁺较Cr³⁺容易掺入t-ZrO₂晶体中;在本研究范围内缺陷簇[La′_Zr·V（?）_O·La′_Zr]^×最容易生成;La³⁺掺杂到t-ZrO₂晶体后将阻止Cr³⁺的进入。更多还原

【Abstract】 Molecular simulation techniques have been used to evaluate the defect properties of Cr³⁺ and La³⁺ 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 Cr³⁺ and La³⁺（on energetic grounds） is predicted to be La³⁺.The formation of[La’ _zr·V¨_o·La’ _zr]^×is the most favored within three investigated defect clusters.La³⁺ pre-doping plays important role in preventing the introduction of Cr³⁺ into t-ZrO₂.更多还原