Calculation of vacancy-formation energy of alkali metals using an electron-density functional

1979 ◽  
Vol 22 (2) ◽  
pp. 205-207
Author(s):  
V. M. Kuznetsov ◽  
Yu. A. Khon ◽  
S. A. Beznosyuk ◽  
V. P. Fadin
Keyword(s):  
Electron Density ◽  
Density Functional ◽  
Alkali Metals ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation

First-Principles Calculation of the Vacancy Formation Energy in VC

2014 ◽  
Vol 887-888 ◽  
pp. 966-969 ◽  
Author(s):  
Shi Yang Sun ◽  
Ping Ping Xu ◽  
Xue Jie Liu ◽  
Xin Tan
Keyword(s):  
Density Functional ◽  
Formation Energy ◽  
Vanadium Carbide ◽  
Vacancy Concentration ◽  
Calculation Model ◽  
Vacancy Formation Energy ◽  
First Principles Calculation ◽  
Vacancy Formation ◽  
Functional Theory ◽  
Super Cell

The ab inttio density functional theory had been used to calculate the vacancy formation energy of C in the vanadium carbide, to reveal the effects of super-cell size and parameters k points. It turned out that,the calculation model of C vacancy formation energy in VC should be contain 64 atoms, while the K grid meshed 5x5x5 above using the Monkhorst-Pack method. And due to the vacancy formation energy of C 6.76eV, the high vacancy concentration of VC could be caused by simple thermal vibration. These researches not only had a certain value to know VC properties, but also had great significance to rediscover the forming of vacancy.

Vacancy formation energy in K2O

2018 ◽  
Author(s):  
V. P. Saleel Ahammad Saleel ◽  
R. D. Eithiraj
Keyword(s):  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation

Vacancy Formation Energy and Kinetic Properties of Liquid Metals

2021 ◽  
Vol 880 ◽  
pp. 43-48
Author(s):  
Yuri N. Starodubtsev ◽  
V.S. Tsepelev
Keyword(s):  
Diffusion Coefficient ◽  
Kinematic Viscosity ◽  
Formation Energy ◽  
Liquid Metals ◽  
Linear Regression Analysis ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Kinetic Properties ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

We investigated the relationship of the vacancy formation energy with kinematic viscosity and self-diffusion coefficient in liquid metals at the melting temperature. Formulas are obtained that relate experimental values of the vacancy formation energy, kinematic viscosity, and self-diffusion coefficient to the atomic size and mass, the melting and Debye temperatures. The viscosity and self-diffusion parameters are introduced. The ratio of these parameters to vacancy formation energy is equal to dimensionless constants. It is shown that the formulas for viscosity and self-diffusion differ only in dimensionless constants; the values of these constants are calculated. Linear regression analysis was carried out and formulas with the highest adjusted coefficient of determination were identified. The calculated values of the self-diffusion coefficient for a large number of liquid metals are presented.

scholarly journals Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

2020 ◽  
Vol 124 (19) ◽  
pp. 10509-10522 ◽  
Author(s):  
Yoyo Hinuma ◽  
Takashi Kamachi ◽  
Nobutsugu Hamamoto ◽  
Motoshi Takao ◽  
Takashi Toyao ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Surface Oxygen ◽  
Energy Calculations ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation
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