A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure*

2016 ◽  
Vol 89 (11) ◽  
Author(s):  
Xiao-Li Yuan ◽  
Mi-An Xue ◽  
Wen Chen ◽  
Tian-Qing An
Keyword(s):  
Mechanical Properties ◽  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure ◽  
First Principle ◽  
Three Phase

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

High-pressure studies of MgTe using first-principle electronic-structure calculations

1999 ◽  
Vol 60 (17) ◽  
pp. 11846-11847 ◽  
Author(s):  
Chhanda Basu Chaudhuri ◽  
G. Pari ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
High Pressure Studies ◽  
Structure Calculations

Electronic structure, phase transition, and elastic properties of ScC under high pressure

2015 ◽  
Vol 67 (12) ◽  
pp. 2070-2076 ◽  
Author(s):  
Yu-Xin Zhao ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Zi-Yuan Li ◽  
Long-Qing Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure ◽  
Elastic Properties ◽  
Structure Phase ◽  
Structure Phase Transition
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