A first-principle calculation of structural,mechanical and electronic properties of titanium borides

钛硼化物的结构、力学和电子性质的第一性原理研究(英文)

The first-principle calculations are performed to investigate the structural,mechanical and electronic properties of titanium borides （Ti2B,TiB and TiB2）.Those calculated lattice parameters are in good agreement with the experimental data and previous theoretical values.All these borides are found to be mechanically stable at ambient pressure.Compared with parent metal Ti （120 GPa）,the larger bulk modulus of these borides increase successively with the increase of the boron content in three borides,which may be due to direction bonding introduced by the boron atoms in the lattice and the strong covalent Ti-B bonds.Additionally,TiB can be regarded as a candidate of incompressible and hard material besides TiB2.Furthermore,the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli.Electronic density of states and atomic Mulliken charges analysis show that chemical bonding in these titanium borides is a complex mixture of covalent,ionic,and metallic characters.

采用基于密度泛函理论的第一性原理计算方法研究了过渡族金属钛硼化物(Ti2B,TiB和TiB2)的晶体参数、力学性能和电子性质。晶格参数的计算结果与实验值以及其它理论计算值吻合得很好。弹性常数的计算结果表明,这3种硼化物在常压下都是力学稳定的。与金属钛相比(120GPa),3种硼化物的体弹模量都很大且随着硼含量的增加而增加,这可能是由金属晶格中引入的硼原子与钛原子之间形成定向共价键引起的。除TiB2外,TiB具有较大的体弹模量和剪切模量,可以视作为一种具有良好抗压性质的硬质材料。此外,对这几种硼化物的弹性各向异性性质和德拜温度也进行了讨论。电子态密度和原子电荷布居分析表明,这3种硼化物的化学键成分同时包含了共价、离子和金属成分。