Hydrogen interactions with intrinsic point defects in hydrogen permeation barrier of α-Al2O3: a first-principles study

2014 ◽  
Vol 16 (33) ◽  
pp. 17523 ◽  
Author(s):  
Guikai Zhang ◽  
Yongjie Lu ◽  
Xiaolin Wang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Hydrogen Permeation ◽  
Intrinsic Point Defects ◽  
First Principles Study ◽  
Hydrogen Permeation Barrier ◽  
Α Al2o3

First-Principles Study of Intrinsic Point Defects of Monolayer GeS

2021 ◽  
Vol 38 (2) ◽  
pp. 026103
Author(s):  
Chen Qiu ◽  
Ruyue Cao ◽  
Cai-Xin Zhang ◽  
Chen Zhang ◽  
Dan Guo ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Intrinsic Point Defects ◽  
First Principles Study

A new perspective on the process of intrinsic point defects in α-Al2O3

2015 ◽  
Vol 17 (43) ◽  
pp. 29134-29141 ◽  
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Xiaolin Wang ◽  
Tao Tang ◽  
Yan Shi
Keyword(s):  
Plane Wave ◽  
Point Defects ◽  
First Principles ◽  
Intrinsic Point Defects ◽  
Pseudopotential Calculations ◽  
Charge States ◽  
New Perspective ◽  
Α Al2o3

First-principles plane-wave pseudopotential calculations have been performed to study the charge states and energetics of intrinsic point defects as vacancies, interstitials and antisite atoms in α-Al2O3, and thus a new perspective on the process of intrinsic point defects has been proposed.

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