Theoretical Analysis of Electronic Structure and Mechanical Properties of W-Doped Ti(C0.5N0.5)
The lattice constants,elastic constants,electronic structure,and charge distribution of Ti(C0.5N0.5)doped with metal W atoms were calculated and analyzed by using the first-principles method of density functional theory(DET).The results show that W atoms can exist in(Ti1-xWx)(C0.5N0.5)stably,but the addition of W atoms decreases the stability of the(Ti1-xWx)(C0.5N0.5)system,enhances the bonding energy among atoms,and distorts the lattice as Ti atoms and W atoms have different diameters.With the increase in W content,lattice distortion and lattice constant imbalance will be aggravated.The results of elastic constant calculation show that the appropriate addition of W atoms can improve the deformation resistance and hardness of(Ti1-xWx)(C0.5N0.5)and reduce the brittleness of the crystal.When x(W)= 12%,the deformation resistance and hardness of(Ti1-xWx)(C0.5N0.5)are the best.The theoretical hardness HV is increased by 6%.The calculation results of the electronic structure show that the state density increases at the Fermi level after doping W atoms,and the conductivity of(Ti1-xWx)(C0.5N0.5)is enhanced,which is much higher than that of Ti(C0.5N0.5).The charge difference density diagram shows that W atoms doping and replacing Ti atoms will form a polar covalent bond with C atoms,which can improve the inherent mechanical properties of(Ti1-xWx)and(C0.5N0.5).
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