Hardness of covalent crystals
Hardness of covalent crystals
复制标题
DOI：
10.1103/physrevlett.91.015502
复制
发表时间：
2003-07-04
影响因子：
8.6
通讯作者：
Tian, YJ
中科院分区：
文献类型：
--
作者：
Gao, FM;He, JL;Tian, YJ
基于共价晶体的硬度是固有的，等于单位面积上各键对压头的阻力之和的思想，提出了一种估算多组分晶体硬度的半经验方法。将其应用于β-BC2N晶体，其硬度预测值与实验值吻合较好。研究发现，键密度或电子密度、键长和共价键的程度是决定极性共价晶体硬度的三个因素。我们的方法具有适用于广泛类别材料的优点，并且从第一性原理计算出发，建立了宏观性质与电子结构之间的联系。
Based on the idea that the hardness of covalent crystal is intrinsic and equivalent to the sum of the resistance to the indenter of each bond per unit area, a semiempirical method for the evaluation of hardness of multicomponent crystals is presented. Applied to beta-BC2N crystal, the predicted value of hardness is in good agreement with the experimental value. It is found that bond density or electronic density, bond length, and degree of covalent bonding are three determinative factors for the hardness of a polar covalent crystal. Our method offers the advantage of applicability to a broad class of materials and initializes a link between macroscopic property and electronic structure from first principles calculation.