ZrO2纳米晶体形貌模拟及其最佳纳米尺度计算  

Simulation of Crystal Surface Morphology and Calculation of Minimum and Optimum Nano-particles of ZrO2

作　　者：张荔[1] 吴也[1] 肖兵[1] 李晓东[1] 

机构地区：[1]中国地质大学材料科学与化学工程学院

出　　处：《中国粉体技术》2009年第4期45-48,共4页China Powder Science and Technology

基　　金：中国地质大学(武汉)2008年度大学生课余科研基金项目;创新(拔尖)人才计划资助项目

摘　　要：采用量子化学计算软件MaterialStudio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。Based on BFDH law, the Morphology model of quantum chemistry software Material Studio was used to detect the specific charac- teristics 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 calcula- tion 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.

关 键 词：氧化锆 纳米晶体 晶体形貌 

分 类 号：TB383[一般工业技术—材料科学与工程]