scholarly journals First principles study of point defect effects on iodine diffusion in zirconium

2018 ◽  
Vol 16 ◽  
pp. 238-244
Author(s):  
Rui Tu ◽  
Qin Liu ◽  
Cheng Zeng ◽  
Yingying Li ◽  
Wei Xiao
Keyword(s):  
Point Defect ◽  
First Principles ◽  
First Principles Study ◽  
Iodine Diffusion

Point defect thermodynamics and diffusion in Fe3C: A first-principles study

2008 ◽  
Vol 56 (13) ◽  
pp. 3236-3244 ◽  
Author(s):  
Chao Jiang ◽  
B.P. Uberuaga ◽  
S.G. Srinivasan
Keyword(s):  
Point Defect ◽  
First Principles ◽  
First Principles Study ◽  
And Diffusion

First-Principles Study of Point Defect Formation in AgNbO3

2013 ◽  
Vol 52 (9S1) ◽  
pp. 09KF08 ◽  
Author(s):  
Hiroki Moriwake ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
Desheng Fu
Keyword(s):  
Point Defect ◽  
First Principles ◽  
Defect Formation ◽  
First Principles Study

First principles study on point defect of Ba substituting for K in KDP crystals

2011 ◽  
Vol 23 (5) ◽  
pp. 1370-1372
Author(s):  
高慧 Gao Hui ◽  
孙洵 Sun Xun ◽  
刘宝安 Liu Bao’an ◽  
纪少华 Ji Shaohua ◽  
徐明霞 Xu Mingxia ◽  
...  
Keyword(s):  
Point Defect ◽  
First Principles ◽  
First Principles Study ◽  
Kdp Crystals

Point defect interactions in iron lattice: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (51) ◽  
pp. 45250-45258 ◽  
Author(s):  
TianWei He ◽  
YeHua Jiang ◽  
Rong Zhou ◽  
Jing Feng
Keyword(s):  
Point Defect ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Interstitial Atoms ◽  
Defect Interactions

The interaction of point defects (interstitial atoms and vacancy) in both BCC Fe and FCC Fe lattices were investigated by first-principles calculations.

scholarly journals First-principles Study on Electronic Structure and Optical Properties of Single Point Defect Graphene Oxide

2020 ◽  
Vol 35 (10) ◽  
pp. 1117
Author(s):  
LIN Qimin ◽  
CUI Jiangong ◽  
YAN Xin ◽  
YUAN Xueguang ◽  
CHEN Xiaoyu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Graphene Oxide ◽  
Point Defect ◽  
First Principles ◽  
Single Point ◽  
First Principles Study
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