红柱石电子结构及弹性常数的量化计算  

Quantitative Calculation of Electronic Structure and Elastic Constants of Andalusite

作　　者：周会品 周俊杰[1] 李文静[1] 

机构地区：[1]郑州大学化工与能源学院,河南郑州450001

出　　处：《工业技术创新》2015年第1期16-20,共5页Industrial Technology Innovation

摘　　要：红柱石是功能材料开发的热点之一,对其浮选分离所用捕收剂及作用机理的研究是当今的重点。本文基于密度泛函理论研究了红柱石的电子结构进一步计算了其弹性常数。采用GGA-PW91交换关联函数和410e V的截断能,分别从态密度和能带结构进行分析。结果表明:红柱石的带隙值为5.025且能带的起伏较大,说明处于这个带中的电子有效质量小,非局域程度高,组成这条能带的原子轨道扩展性强。并且能带的带宽取决于原子轨道的在周期方向上的成键强度,强度越大,带宽越大,成键越弱,带宽越小。对红柱石弹性常数的分析,得到了其弹性性质,而且进一步验证了本文的计算模型和参数的合理性,为后续进一步研究红柱石与捕收剂的作用机理做了很好的铺垫。Andalusite is one of the hot spots of the development of functional materials, the collector of flotation separation and mechanism research is the focus of today. This article is based on density functional theory to study the electronic structure of andalusite and calculated the elastic constants. The GGA -PW91 exchange correlation functions and energy-cutoff of 410ev are used, respectively from the density of states and band structure is analyzed. The results showed that the band gap of the andalusite value is 5.025 and the fluctuation in band is obviously, showed that the electron effective mass in this belt is small, the high degree of local area, and the composition of this bands＇ atomic orbitals are strong expansion. And the bandwidth of the band depends on the direction of atomic orbitals of the cycle on the bonding strength. The stronger the banding, the greater the bandwidth; the greater the bonding is weak, the smaller the bandwidth. The analysis of the elastic constants of andalusite, attains its elastic properties, and further verified the rationality of the calculation model and parameters of this article, for further study on the subsequent andalusite and the mechanism of the collector made a very good bedding.

关 键 词：红柱石 密度泛函理论 电子结构 弹性常数 

分 类 号：TB32[一般工业技术—材料科学与工程] P578[天文地球—矿物学]