LiNbO_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 LiNbO_3

作　　者：孙阳艺[1] 费慧龙[1] 罗思媛[1] 胡秋萍[1] 陈骏飞[1] 

机构地区：[1]中国地质大学材料科学与化学工程学院材料化学系,湖北武汉430074

出　　处：《广州化工》2010年第8期128-130,共3页GuangZhou Chemical Industry

基　　金：全国大学生创新性实验基金资助项目（091049138）

摘　　要：采用量子化学计算软件Material Studio的Morphology模块,运用BFDH法则对三方LiNbO3颗粒的纳米晶形貌进行了预测,并探讨了其纳米化的最佳尺度。模拟计算显示三方LiNbO3纳米晶的（112）、（112）面为最易外显面,显示几率为45.85%。通过对其纳米晶尺度的探讨,得出三方LiNbO3纯组分的最佳粒径为130nm。By using the BFDH law of quantum chemistry,with the Morphology of Material Studio,the crystal cell numbers,the atomicity,the surface layer atomicity and its proportion were conducted to obtain specific crystal structure of trigonal LiNbO3.On the basis of the characterization of the crystal structure,the minimum dimension of nano-LiNbO3 was assumed by means of crystal chemistry fundamentals and nanometer science and technology.In addition,the coherent relationships between the structure stability and the chemical activity were studied,both of which varied from the dimension of the title compound particles.The results showed that the optimum dimension of its nano-particle was 130nm.

关 键 词：三方LiNbO3 晶体形貌模拟 纳米 晶胞 原子 

分 类 号：TB383[一般工业技术—材料科学与工程]