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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.
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ADVANCED ENGINEERING MATERIALS
ISSN： 1438-1656
Year： 2018
Issue： 10
Volume： 20
3 . 6 0 0
JCR@2022
ESI Discipline： MATERIALS SCIENCE;
ESI HC Threshold：260
Cited Count：
WoS CC Cited Count： 14
SCOPUS Cited Count： 15
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 2
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