Calculation Of Electronic Structure Of Beta Ti-Nb Alloy

From the discovery of titanium alloy with good mechanical properties,the study on it has never stopped.The development of new titanium alloy Ti2448 hosted by the Chinese Academy of Sciences Shenyang metal component is a new type of titanium alloy.The alloy exhibits more excellent mechanical properties,but the microscopic change mechanism is not clear.This paper uses the calculation the first principle method based on density functional theory,using the VASP software package based on the electronic structure of beta Ti-Nb alloy was studied on the electronic structure of the Ti-Nb section to beta alloys with different Nb contents in different configurations to calculate more detailed theoretical function.In order to provide the data support for the molecular dynamics simulation and the development of the potential function of Ti2448 alloy.The research group preliminary calculations found during beta Ti-Nb in Nb content is between 35at%~65at% to Vegard law has obvious deviation.According to our calculation of the beta Ti-Nb alloy in the range of Nb content.It is found that the stability of the alloy increases with the increase of Nb content,and it is difficult to form an ordered phase;With the increase of Nb content,the pseudo energy gap becomes wider in the density map.The decrease of Fermi level indicates that the alloy is not easy to oxidation and the oxidation resistance is increased.local density contrast alloy was beta Ti-Nb alloy system density is mainly composed of by the d orbital electrons of Ti and Nb;In this paper,the charge difference density of Ti-Nb alloy was calculated and the difference charge density map was plotted.It is found that the Nb-Nb bond shows a strong covalent bond and a strong covalent bond,Therefore,with the increase of Nb content,the structure and stability of the alloys are more stable,the structure is more stable;In the calculation of the electronic structure of the Ti-Nb alloy.The interaction between impurities in the Ti-Nb matrix was also calculated.The results show that the distribution of Ti impurity in Nb matrix tends to disperse,while the Nb impurity in Ti matrix is easy to assemble.