First-principles studies on electronic structures and mechanical properties of AlCu3with divacancy defects

2014 ◽  
Vol 67 (1) ◽  
pp. 10901
Author(s):  
Zhong Fei Xu ◽  
Jin Zhang Peng ◽  
Xiang Zheng Feng
Keyword(s):  
Mechanical Properties ◽  
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 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

scholarly journals Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4221
Author(s):  
Yongxin Jian ◽  
Zhifu Huang ◽  
Yu Wang ◽  
Jiandong Xing
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Enthalpy ◽  
First Principles Calculation ◽  
Elemental Doping ◽  
The Stability ◽  
W Doping

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo4Al4B4, Mo4Al3SiB4, Mo3CrAl4B4, Mo3WAl4B4, and Mo3NbAl4B4, have been respectively established. All the calculated crystals are thermodynamically stable, according to the negative cohesive energy and formation enthalpy. By the calculation of elastic constants, the mechanical moduli and ductility evolutions of MoAlB with elemental doping can be further estimated, with the aid of B/G and Poisson’s ratios. Si and W doping cannot only enhance the Young’s modulus of MoAlB, but also improve the ductility to some degree. Simultaneously, the elastic moduli of MoAlB are supposed to become more isotropic after Si and W addition. However, Cr and Nb doping plays a negative role in ameliorating the mechanical properties. Through the analysis of electronic structures and chemical bonding, the evolutions of chemical bondings can be disclosed with the addition of dopant. The enhancement of B-B, Al/Si-B, and Al/Si-Mo bondings takes place after Si substitution, and W addition apparently intensifies the bonding with B and Al. In this case, the strengthening of chemical bonding after Si and W doping exactly accounts for the improvement of mechanical properties of MoAlB. Additionally, Si doping can also improve the Debye temperature and melting point of the MoAlB crystal. Overall, Si element is predicted to be the optimized dopant to ameliorate the mechanical properties of MoAlB.

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