Os1-xRexB4固溶体系的结构、力学和电子性质的第一性原理研究

利用第一性原理的计算方法，在维也纳从头计算模拟包(VASP)中计算了三种比例Re原子掺杂Os B₄的结构特征及稳定性、电子性质及力学性能.将P42/nmc相Os B₄中的Os元素进行Re元素的替代掺杂，并构建出Os_1-xRe_xB₄(x=0,0.0625,0.125,0.25)固溶体系的结构模型.结果表明:随Re含量的增高Os_1-xRe_xB₄的晶格常数和体积会略微增大，在x高于0.25后发生结构畸变;且P42/nmc-Os_1-xRe_xB₄(x=0,0.0625,0.125)的结构和热力学稳定;态密度主要来源于Os的5d电子和B的2s和2p电子，而Re原子的5d轨道电子对价带和导带态密度也均有贡献，并且随其含量的增高态密度峰值也增大;B-B键和B-Os键具有强共价相互作用是其具有较高的体积和剪切模量的主要原因.随着Re元素的浓度增加，结构的导电性和延展...

First-principles calculations structural, mechanical and electronic properties of Os1-xRexB4 solid solutions system

The structural stability, mechanical and electronic properties of three types of Re-doped OsB4 were studied by the Vienna Ab initio Simulation Package (VASP). The Os element in the P42/nmc phase OsB4 was substituted by the Re element, and the structural model of the Os1-xRexB4 (x = 0, 0.0625, 0.125, 0.25) solid solution systems were constructed. The results show that the lattice constant and volume of Os1-xRexB4 increase slightly with the increase of Re content, and the structural distortion occurs when x is higher than 0.25; The structures and thermodynamics of the Os1-xRexB4 (x = 0, 0.0625, 0.125) are stable; The density of states mainly comes from the 5d electrons of Os and the 2s and 2p electrons of B, and the 5d orbital electrons of Re atoms also contribute to the valence band and conduction band, with the increase of its content, the peak provided also increases; the strong covalent interaction of B-B and B-Os bonds are the main reason for their higher bulk moduli and shear moduli. As the concentration of Re element increases, the conductivity and ductility of the structure increase to a certain extent.