Prediction of stabilities, mechanical properties and electronic structures of tetragonal 3d transition metal disilicides: A first-principles investigation

2011 ◽  
Vol 59 (14) ◽  
pp. 5584-5592 ◽  
Author(s):  
Xiaohong Zhang ◽  
Zhengping Wang ◽  
Yingjie Qiao
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Electronic Structures

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 on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

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