Effect of V on Mechanical Properties and Electronic Structure of β-Type Titanium Alloys

Abstract:

Taking β-Ti as the research object, the first-principles calculations based on density functional theory were performed to construct a model of Ti-V system with different V contents by substituting Ti atoms with V atoms and to calculate the mechanical properties and electronic structures. The calculation results indicate that the addition of V atoms decreases the elastic constant and elastic modulus of β-Ti and improves the plasticity and toughness of the system. This is because during the formation of the Ti-V system, both atoms lose electrons. Therefore, the electronic mobility of the system increases, the bonding strength of the metallic bond is enhanced, and the plasticity and toughness of the system are improved. In addition, the 3d-orbitals of Ti and V atoms are mainly involved in bonding, which is the key reason for the improvement of plasticity and toughness. Meanwhile, there are also some electrons with directivity gathered around the two atoms, which indicates that there is also a covalent bond within the system. The existence of covalent bond is the key to enhancing the mechanical stability of the system.