复杂晶体硬度的理论和计算  

Theory and Calculation of Hardness of Complex Crystals

作　　者：高发明[1] 

机构地区：[1]燕山大学应用化学系,秦皇岛066004

出　　处：《人工晶体学报》2008年第5期1136-1140,1171,共6页Journal of Synthetic Crystals

基　　金：国家自然科学基金(No.50472050;50672080);教育部新世纪优秀人才支持计划;全国优秀博士学位论文作者基金(No.200434);人事厅留学人员基金

摘　　要：现有材料的硬度可用硬度计来测量。从理论上严格计算硬度值是一件困难的事情。但随着超硬材料理论设计的蓬勃发展,硬度的预测成为一个瓶颈问题。本文系统介绍了利用复杂晶体化学键理论计算晶体硬度的基本理论,以及关于纳米晶硬度的计算方法。利用第一性原理几何优化方法建立了新近合成的具有氧缺陷的四方BC2N相的晶体结构。利用硬度理论预测了它的硬度。结果表明该物质是一个超硬半导体材料。The theory of hardness based on the theory of chemical bond of complex crystals and the calculating method of hardness of nano-crystals was introduced systemically . First principles techniques were employed to investigate the structural, elastic, mechanical and eletronic properties of the tetragonalstructured BC2N phase with oxygen-bearing defects, Results confirm that the as-prepared sample is superlattice phase of β-BC2N phase with defects of the CN′ and the ON^.. And it is a semiconductor material with direct energy band gap 1.21 eV. The calculated hardness is comparable to that of diamond.

关 键 词：硬度 化学键 纳米晶 第一性原理 

分 类 号：O481[理学—固体物理]