Os1-xRexB4固溶体系的结构、力学和电子性质的第一性原理研究
First-principles calculations of structural,mechanical and electronic properties of Os1-xRexB4 solid solution systems
李慧敏 1黄毅 1苗峰 1徐敏1
作者信息
- 1. 西南民族大学 电子信息学院国家民委重点实验室,成都 610041
- 折叠
摘要
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OsB4的结构特征及稳定性、电子性质及力学性能.将P42/nmc相OsB4中的Os元素进行Re元素的替代掺杂,并构建出Os1-xRexB4(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Os1-xRexB4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-Os1-xRexB4(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性有一定程度的增大.
Abstract
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)sol-id solution systems were constructed.The results show that the lattice constant and volume of Os1-xRexB4 in-crease 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-x Rex B4(x=0,0.0625,0.125)are stable;The density of states mainly comes from the 5d electrons of Os and the 2 s 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 pro-vided also increases;the strong covalent interaction of B-B and B-Os bonds are the main reason for their high-er bulk moduli and shear moduli.As the concentration of Re element increases,the conductivity and ductility of the structure increase to a certain extent.
关键词
OsB4/第一性原理/掺杂/弹性常数/电子特性Key words
OsB4/First principles/Doping/Electronic properties/Electronic properties引用本文复制引用
基金项目
西南民族大学中央高校优秀学生培养工程项目(2021NYYXS103)
出版年
2024
国家科技期刊平台
NSTL
万方数据