Phase stability, mechanical properties and electronic structures of Ti Al binary compounds by first principles calculations

2019 ◽  
Vol 221 ◽  
pp. 311-321 ◽  
Author(s):  
Yongxin Jian ◽  
Zhifu Huang ◽  
Jiandong Xing ◽  
Liang Sun ◽  
Yangzhen Liu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Binary Compounds

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

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