| ZrO_2纳米晶体形貌模拟及其最佳纳米尺度计算 |
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| 引用本文： | 张荔,吴也,肖兵,李晓东. ZrO_2纳米晶体形貌模拟及其最佳纳米尺度计算[J]. 中国粉体技术, 2009, 15(4): 45-48. DOI: 10.3969/j.issn.1008-5548.2009.04.011 |
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| 作者姓名： | 张荔 吴也 肖兵 李晓东 |
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| 作者单位： | 中国地质大学,材料科学与化学工程学院,湖北,武汉,430074 |
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| 基金项目： | 中国地质大学(武汉)2008年度大学生课余科研基金项目和创新(拔尖)人才计划贤助项目 |
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| 摘 要： | 采用量子化学计算软件Material Studio的Morphology模块BFDH法则模拟了四方氧化锆晶体生长稳定外形,并采用Castep模块的平面波基赝势法计算了ZrO2稳定外显的(101)、(110)、(002)面电子密度分布,以晶体模拟形貌像为基础,运用纳米计算方法通过对氧化锆不同纳米微粒总晶胞数、总原子数、表层活性原子及表层活性原子比例的计算,从晶体学理论角度确定了氧化锆纳米微粒的最佳纳米尺度为120nm。
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| 关 键 词： | 氧化锆 纳米晶体 晶体形貌 |
Simulation of Crystal Surface Morphology and Calculation of Minimum and Optimum Nano-particles of ZrO2 |
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| Zhang Li,Wu Ye,Xiao Bing,Li Xiaodong. Simulation of Crystal Surface Morphology and Calculation of Minimum and Optimum Nano-particles of ZrO2[J]. China Powder Science and Technology, 2009, 15(4): 45-48. DOI: 10.3969/j.issn.1008-5548.2009.04.011 |
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| Authors: | Zhang Li Wu Ye Xiao Bing Li Xiaodong |
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| Abstract: | Based on BFDH law, the Morphology model of quantum chemistry software Material Studio was used to detect the specific characteristics of tetragonal zirconia. And based on pseudo potential method, Castep model was used to calculate the electron density of typical the stability surface (101)、(110)、(002). The crystal morphology calculation results were taken as a fundamental nanometer calculation which was used to calculate the crystal cell numbers,the atomicity,the surface layer crystal cell numbers,the surface layer atomicity and its proportion. The results showed that the optimum dimension of its nano-particles was about 120 nm. |
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| Keywords: | zirconia nanometer crystal crystal morphology |
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