CAJ | 학술논문

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'a·V o·La'zr]x最容易生成;La3+掺杂到t-ZrO2晶体后将阻止Cr3+的进入.
이용분자모의기술평개료함Cr3+화La3+잡질적t-ZrO2정체결함적성질.재추도、의합화험증계산모형적세능삼수,이급건립합괄적체계모형후,연구료t-ZrO2정체적내재결함화외래결함적성질,예측출:La3+교Cr3+용역참입t-ZrO2정체중;재본연구범위내결함족[La'a·V o·La'zr]x최용역생성;La3+참잡도t-ZrO2정체후장조지Cr3+적진입.
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 introduction of Cr3+ into t-ZrO2.