First Principles Study of Mechanical Properties and Electronic Structures of Vanadium‐Doped TiC and TiN

Abstract

The mechanical properties and electronic structures of TiC and TiN with different doping ratio of vanadium (V) are studied in this work using the first principles calculations. The simulation results show that Ti1−xVxN has lower formation energy than Ti1−xVxC, suggesting higher chemical stability of Ti1−xVxN. Ti0.25V0.75C and TiN show larger hardness than other Ti1−xVxC and Ti1−xVxN compounds. The anisotropic Young's modulus of Ti1−xVxC and Ti1−xVxN models are plotted in 3D surface constructions, and VN exhibited the strongest anisotropy. The uniaxial tensile simulation of Ti1−xVxC and Ti1−xVxN are conducted along [111] direction. The tensile strength of Ti1−xVxN is stronger than Ti1−xVxC. The tensile strength increases with the increasing of V‐doping ratio. Furthermore, the electronic structures of Ti1−xVxC and Ti1−xVxN are estimated. The modeling techniques used in this work and the calculation results are helpful for systematically understanding the properties of Ti1−xVxC and Ti1−xVxN in nanoscale.

Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations

“…Hardness is an important mechanical index that reflects the resistance to localized plastic deformation of a material. In general, wear resistance of material is positively correlated with hardness, which depends on shear modulus and bulk modulus [43]. The hardness (H V ) of the Ni x B y compounds was calculated using the following equations [44]:…”

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

“…The Poisson ratio γ and Pugh index ( B / G ) provide useful insights into the characteristics of materials bonding forces. The critical values of these parameters have been determined to be 0.26 and 1.75, 71 respectively. Larger values indicate a ductile nature, and otherwise the material is mechanically brittle.…”

“…be 0.26 and 1.75,71 respectively. Larger values indicate a ductile nature, and otherwise the material is mechanically brittle.…”