First Principles Investigation Of Charge State And Diffusion Of Hydrogen In Icosahedral Ti-Zr-Ni Alloy

2006 ◽  
Author(s):  
A. Yu. Morozov
Keyword(s):  
Charge State ◽  
First Principles ◽  
Ni Alloy ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Correlation between charge state and diffusion of hydrogen in Ti-based quasicrystals

2008 ◽  
Vol 88 (13-15) ◽  
pp. 2237-2243 ◽  
Author(s):  
A.Y. Morozov ◽  
M.P. Belov ◽  
N.A. Barbin ◽  
E.I. Isaev ◽  
Yu.Kh. Vekilov
Keyword(s):  
Charge State ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Penetration and diffusion of hydrogen in Mg2Ni: A first-principles investigation

2017 ◽  
Vol 42 (5) ◽  
pp. 3097-3105 ◽  
Author(s):  
Guang-Xu Li ◽  
Zhi-Qiang Lan ◽  
Yu-Sheng Tseng ◽  
Wen-Zheng Zhou ◽  
Jin Guo ◽  
...  
Keyword(s):  
First Principles ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Dissolution and diffusion of hydrogen in a molybdenum grain boundary: A first-principles investigation

2015 ◽  
Vol 102 ◽  
pp. 243-249 ◽  
Author(s):  
Lu Sun ◽  
Shuo Jin ◽  
Hong-Bo Zhou ◽  
Ying Zhang ◽  
Guang-Hong Lu
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Site preference and diffusion of hydrogen during hydrogenation of Mg: A first-principles study

2016 ◽  
Vol 41 (5) ◽  
pp. 3508-3516 ◽  
Author(s):  
Jinghua Xin ◽  
Jianchuan Wang ◽  
Yong Du ◽  
Lixian Sun ◽  
Baiyun Huang
Keyword(s):  
First Principles ◽  
Site Preference ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Of Hydrogen
Sign in / Sign up

Export Citation Format

Share Document