First-principles calculations of structural,mechanical and electronic properties of Os1-xRexB4 solid solution systems
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.
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