First Principle Calculations Of Electronic Structure For Zr、Nb、Sn、Zr-Nb、Nb-Sn、Ti-Zr

Zr, Nb and Sn are the new main components of metastable β-type Ti-24Nb-4Zr-7.9Sn(Ti2448) alloy. Ti2448 has low Young’s modulus and high strength. In order to explore the mechanism of Ti2448 alloy low modulus, high strength and nonlinear elastic-plastic deformation, from the microstructure we understand the motion of atom in the alloy micro. To build Ti2448 interatomic potential, we need to provide the electronic structure data of Ti, Zr, Nb, Sn and its binary alloy. And the same time, Ti-Zr、Zr-Nb and Nb-Sn binary alloy,they are the important alloy material, its electronic structure information helps to study microscopic mechanism for the properties of these materials.Nb can be widely used as superconducting materials; Sn can be applied in the manufacturing alloys; Zr is widely applied in the field of nuclear industries. For the sake of comprehending the physical properties of these elements, it’s very important to study the structural and electronic properties. In this article, first-principles methods which are on the basis of density functional theory(DFT) had be used to investigate the crystal structural and electronic properties of the pure-metals and their binary-metals, such as binding energy, lattice constants, energy band, the density of states, etc. These are made preparations for the establishing potential for alloy. The crystalline structural and electronic properties of Nb-Zr system with different concentrations had be calculated showed that:(1) Comparison between the calculated results and the experimental measurements shows that the lattice parameters of Sn are bigger than the experimental measurement, Nb is bigger than experimental measurement. Used the different pseudo-potential to calculate the lattice parameters of Zr are similar to the experimental measurements. With the best calculating results and less calculating time, Sn is the pseudo-potential of pawgga(d), Nb is pawgga(pv) and pawgga(sv), and Zr is pawgga pseudo-potential, respectively. In this way, their binding energys which Sn~3.0e V, Nb~7.0e V and 7.0e V, Zr~6.0e V are in agreement with the experimental and literature results.(2) Nb-Sn binary metal was calculated lattice parameters are bigger than experimental measurements, the range of binding energy is 6.0~7.0e V. The binding energy of Nb-Zr binary metal had be calculated is 6.0e V. The binding energy of Ti-Zr binary metal had be calculated is 5.0e V.(3) Calculating the crystal properties of Zr-Nb binary metal with different concentrations, with the growth of Zr concentrations, lattice parameters a increase between 0% and 25%. But a plunged at the concentrations of 25%, 25%~90% increased, and decreased in the concentrations range 90% to 100%. Lattice parameters b and c overall showed a trend of increase.Binding energys gradually becomed decreasing from 7.0e V to 6.0e V. With the Zr concentrations increasing, binding energy gradually decreased in the 0~100%.