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First Principles Study of Mechanical Properties and Electronic Structures of Vanadium‐Doped TiC and TiN
Author(s) -
Sun Shuting,
Liu Yangzhen,
Fu Hanguang,
Guo Xingye,
Ma Shengqiang,
Lin Jian,
Guo Gencai,
Lei Yongping,
Wang Ruzhi
Publication year - 2018
Publication title -
advanced engineering materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.938
H-Index - 114
eISSN - 1527-2648
pISSN - 1438-1656
DOI - 10.1002/adem.201800295
Subject(s) - materials science , vanadium , tin , doping , ultimate tensile strength , anisotropy , crystallography , analytical chemistry (journal) , metallurgy , physics , chemistry , optoelectronics , chromatography , quantum mechanics
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 Ti 1− x V x N has lower formation energy than Ti 1− x V x C, suggesting higher chemical stability of Ti 1− x V x N. Ti 0.25 V 0.75 C and TiN show larger hardness than other Ti 1− x V x C and Ti 1− x V x N compounds. The anisotropic Young's modulus of Ti 1− x V x C and Ti 1− x V x N models are plotted in 3D surface constructions, and VN exhibited the strongest anisotropy. The uniaxial tensile simulation of Ti 1− x V x C and Ti 1− x V x N are conducted along [111] direction. The tensile strength of Ti 1 −x V x N is stronger than Ti 1 −x V x C. The tensile strength increases with the increasing of V‐doping ratio. Furthermore, the electronic structures of Ti 1− x V x C and Ti 1− x V x N are estimated. The modeling techniques used in this work and the calculation results are helpful for systematically understanding the properties of Ti 1− x V x C and Ti 1− x V x N in nanoscale.