摘要
碳化硼陶瓷是性能优良的陶瓷之一,已在民用、航天和军事等诸多领域都得到了重要应用,但对于碳化硼的微观结构尚有争论,大多研究只是通过X-射线分析、核磁共振等实验手段测得其多种可能的同分异构体结构。因此,搞清其原子结构对我们进一步应用这一优良材料非常有必要。在本文中,将建立两种碳化硼的理论模型,利用量子力学计算的方法,通过MS软件计算出优化后的碳化硼的能带结构、态密度分布以及弹性模量和泊松比并加以分析,从理论上论证碳化硼微观结构。
Boron carbide is one of the most attractable ceramics which is applied to many fields such as civil, aviation, military affairs and so on. However, up to now, we didn＇t know the micr- structure of Carbide Boron exactly and just present multifold isomer models according to nuclear magnetic resonance,x- ray analysis and other experimental methods. Therefore, we must make clear the atomic structure so that we can make use of this new material well. In this paper, we will establish two atomic models of Boron carbide and use QM with the software called＂MS＂ to figure out the Band structure,Density of state,Young modulus ＆ Possion ratio expecting to get the reasonable theory structure.
出处
《山东陶瓷》
CAS
2008年第2期9-12,共4页
Shandong Ceramics
关键词
碳化硼
结构
量子
MS
计算
Boron Carbide, Structure, QM, MS,Calculate
