Eu_2O_3纳米晶形貌模拟及其最佳纳米尺度计算  

Simulation of Crystal Surface Morphologies and Calculation of Minimum and Optimum Nano-particles of Eu_2O_3

作　　者：吴也[1] 陈洪[1] 张荔[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,湖北武汉430074

出　　处：《稀土》2009年第3期31-35,共5页Chinese Rare Earths

基　　金：中国地质大学"大学生课余科研立项"项目;"创新人才"项目资助

摘　　要：采用量子化学计算软件Material Studio的Morphology模块,运用BFDH法则对单斜Eu2O3颗粒的纳米晶形貌进行详细的预测,对其纳米化的最佳尺度进行充分的探讨,模拟计算显示单斜Eu2O3纳米晶的(001)面为最易外显面,显示几率为41.64%。通过对其纳米晶尺度的探讨,得出单斜Eu2O3纯组分的最佳粒径为130nm。By using BFDH law of Morphology of Material Studio, the crystal cell numbers, the atomicity, the surface layer atomicity and its proportion were calculated to obtain specific crystal structure of monoclinic Eu2O3. On the basis of the characterization of the crystal structure, the minimum dimension of nano - Eu2O3 has been assumed by means of crystal chemistry and nanometer science and technology. In addition, the coherent relationship between the structural stability and the chemical activity was studied. The results show that the optimum dimension of nano - particle of Eu2O3 is 130nm.

关 键 词：单斜Eu2O3 晶体形貌预测 BFDH法 纳米 最佳尺度 

分 类 号：TP15[自动化与计算机技术—控制理论与控制工程]