First-principle calculations of mechanical properties and electronic structure of WCoB and Cr doped WCoB under high pressure

2019 ◽  
Vol 6 (11) ◽  
pp. 116320 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Zi Yang ◽  
Zhenghua Deng ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Electronic Structure ◽  
First Principle ◽  
First Principle Calculations

Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study

2013 ◽  
Author(s):  
Chunhai Lu ◽  
Wenkai Chen ◽  
Min Chen ◽  
Shijun Ni ◽  
Chengjiang Zhang
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Zirconium Alloy ◽  
Local Density ◽  
Partial Density ◽  
Total Density ◽  
First Principle ◽  
Density Of State ◽  
Virtual Crystal Approximation ◽  
Anisotropic Mechanical Properties

The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.

First-Principle of the Electronic Structure and Optical Property of LaBr3Under High Pressure

2013 ◽  
Vol 33 (2) ◽  
pp. 0216002
Author(s):  
冒晓莉 Mao Xiaoli ◽  
葛益娴 Ge Yixian ◽  
马涛 Ma Tao ◽  
张加宏 Zhang Jiahong
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Optical Property ◽  
First Principle

scholarly journals Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

2017 ◽  
Vol 54 (4) ◽  
pp. 49-57
Author(s):  
A.I. Popoola ◽  
A.Y. Odusote ◽  
O.E. Ayo-Ojo
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Platinum Group Metal ◽  
First Principle ◽  
Boron Addition ◽  
Superhard Materials ◽  
Electronic Density ◽  
First Principle Calculations ◽  
Structural And Electronic Properties ◽  
Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

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