scholarly journals Relation between orientational correlation time and the self-diffusion coefficient of tagged probes in viscous liquids: A density functional theory analysis

2001 ◽  
Vol 115 (5) ◽  
pp. 2207-2211 ◽  
Author(s):  
Biman Bagchi
Keyword(s):  
Density Functional Theory ◽  
Diffusion Coefficient ◽  
Density Functional ◽  
The Self ◽  
Theory Analysis ◽  
Functional Theory ◽  
Viscous Liquids ◽  
Self Diffusion ◽  
Orientational Correlation ◽  
Self Diffusion Coefficient

Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61495-61501 ◽  
Author(s):  
Ning Wang ◽  
Tao Jiang ◽  
Yanqiu Yang ◽  
Jie Tian ◽  
Sheng Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Correlation Coefficient ◽  
Linear Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Self ◽  
Activation Process ◽  
Functional Theory ◽  
Self Diffusion ◽  
Embedded Atom

The self-diffusion in liquid U–10Zr alloy obeyed the Arrhenius activation process; the linear correlation coefficient was about 0.98.

scholarly journals Vacancy diffusion in palladium hydrides

2021 ◽  
Author(s):  
Jonathan Marc Polfus ◽  
Thijs Andries Peters ◽  
Rune Bredesen ◽  
Ole Martin Løvvik
Keyword(s):  
Density Functional Theory ◽  
Kinetic Parameters ◽  
Diffusion Coefficients ◽  
Density Functional ◽  
The Self ◽  
Vacancy Diffusion ◽  
Functional Theory ◽  
Self Diffusion ◽  
Thermodynamic And Kinetic Parameters

The self-diffusion coefficients of palladium in PdHx (x = 0, 0.25, 0.5, 0.75, 1) were studied using density functional theory to obtain the required thermodynamic and kinetic parameters. The enthalpy...

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