A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects

2016 ◽  
Vol 98 ◽  
pp. 298-308 ◽  
Author(s):  
Wenchao Yang ◽  
Mingjun Pang ◽  
Yong Tan ◽  
Yongzhong Zhan
Keyword(s):  
Mechanical Properties ◽  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
Ternary Intermetallic 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.

Calculation of electronic structure and mechanical properties of DO3–Fe75-xSi25Nix intermetallic compounds by first principles

2015 ◽  
Vol 29 (13) ◽  
pp. 1550087
Author(s):  
R. Ma ◽  
M. P. Wan ◽  
J. Huang ◽  
Q. Xie
Keyword(s):  
Mechanical Properties ◽  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Elastic Parameters ◽  
Functional Theory ◽  
Ni Content ◽  
The Density Functional Theory ◽  
The Difference

Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to investigate the electronic structures and mechanical properties of DO 3– Fe 75-x Si 25 Ni x(x = 0, 3.125, 6.25 and 9.375) intermetallic compounds. The elastic parameters were calculated, and then the bulk modulus, shear modulus and elastic modulus were derived. The paper then focuses on the discussion of ductility and plasticity. The results show that by adding appropriate Ni to Fe 3 Si intermetallic compound can improve the ductility. But the hardness will increase when the Ni content exceeds 6.25%. Analysis of density of states (DOS) and overlap populations indicates that with the difference of the strength of bonding and activity, there were some differences of ductility among different Ni contents. The Fe 71.875 Ni 3.125 Si 25 has the lowest hardness because the covalent bonding (Fe–Si bond and Si–Ni bond) has the minimum covalent electrons.

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

2018 ◽  
Vol 20 (10) ◽  
pp. 1800295 ◽  
Author(s):  
Shuting Sun ◽  
Yangzhen Liu ◽  
Hanguang Fu ◽  
Xingye Guo ◽  
Shengqiang Ma ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study
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