1. Os-x RexB4固溶体系的结构、力学和 电子性质的第一性原理研究.
- Author
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李慧敏, 黄毅, 苗峰, and 徐敏
- Abstract
The structural stability,mechanical and electronic properties of three types of Re-doped Os B4 were studied by the Vienna Ab initio Simulation Package (VASP) .The Os element in the P42/nmc phase Os B4 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-xRexB4increase 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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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