First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

Journal of Applied Physics ◽

10.1063/1.5140692 ◽

2020 ◽

Vol 127 (8) ◽

pp. 085702 ◽

Author(s):

Xiaolan Yan ◽

Pei Li ◽

Lei Kang ◽

Su-Huai Wei ◽

Bing Huang

Keyword(s):

First Principles ◽

Intrinsic Defects ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

Influence of irradiation-induced point defects on the dissolution and diffusion properties of hydrogen in α-Al2O3: a first-principles study

Nuclear Fusion ◽

10.1088/1741-4326/abcf8c ◽

2020 ◽

Author(s):

Xin-Dong Pan ◽

Yu-Ping Xu ◽

Tao Lu ◽

Hai-Shan Zhou ◽

Xiaochun Li ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

Α Al2o3 ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

First-principles study on dissolution and diffusion properties of hydrogen in molybdenum

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2010.06.029 ◽

2010 ◽

Vol 404 (2) ◽

pp. 109-115 ◽

Author(s):

Chen Duan ◽

Yue-Lin Liu ◽

Hong-Bo Zhou ◽

Ying Zhang ◽

Shuo Jin ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

First-principles study of the stability and diffusion properties of hydrogen in zirconium carbide

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2016.07.008 ◽

2016 ◽

Vol 479 ◽

pp. 130-136 ◽

Author(s):

Xiao-Yong Yang ◽

Yong Lu ◽

Ping Zhang

Keyword(s):

First Principles ◽

Zirconium Carbide ◽

First Principles Study ◽

The Stability ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

First-principles study on the adsorption and diffusion properties of non-noble (Fe, Co, Ni and Cu) and noble (Ru, Rh, Pt and Pd) metal single atom on graphyne

Chemical Physics ◽

10.1016/j.chemphys.2020.110783 ◽

2020 ◽

Vol 536 ◽

pp. 110783

Author(s):

Hui Shi ◽

Ming Xia ◽

Litao Jia ◽

Bo Hou ◽

Qiang Wang ◽

...

Keyword(s):

First Principles ◽

Single Atom ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

First-principles study on the electronic structures and diffusion behaviors of intrinsic defects in BiOCl

Computational Materials Science ◽

10.1016/j.commatsci.2021.111088 ◽

2022 ◽

Vol 203 ◽

pp. 111088

Author(s):

Kang Xu ◽

Zhongfei Xu ◽

Liang Wang ◽

Haifeng Feng ◽

Feng Pan ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

Intrinsic Defects ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Behaviors

Download Full-text

The stability and diffusion properties of foreign impurity atoms on the surface and in the bulk of vanadium: A first-principles study

Computational Materials Science ◽

10.1016/j.commatsci.2013.08.011 ◽

2014 ◽

Vol 81 ◽

pp. 191-198 ◽

Author(s):

Ling Gong ◽

Qiulei Su ◽

Huiqiu Deng ◽

Shifang Xiao ◽

Wangyu Hu

Keyword(s):

First Principles ◽

Impurity Atoms ◽

First Principles Study ◽

The Stability ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

A first-principles study of sodium adsorption and diffusion on phosphorene

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02419f ◽

2015 ◽

Vol 17 (25) ◽

pp. 16398-16404 ◽

Author(s):

Xiao Liu ◽

Yanwei Wen ◽

Zhengzheng Chen ◽

Bin Shan ◽

Rong Chen

Keyword(s):

First Principles ◽

Sodium Ion Battery ◽

First Principles Study ◽

And Diffusion ◽

Battery Anode ◽

Diffusion Properties

The structural, electronic, electrochemical as well as the diffusion properties of Na doped phosphorene have been investigated, which indicates that the phosphorene could be a promising sodium-ion battery anode based on a first-principles study.

Download Full-text

The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

RSC Advances ◽

10.1039/c7ra04519k ◽

2017 ◽

Vol 7 (53) ◽

pp. 33208-33218 ◽

Author(s):

Yanan Tang ◽

Hongwei Zhang ◽

Zigang Shen ◽

Mingyu Zhao ◽

Yi Li ◽

...

Keyword(s):

First Principles ◽

Graphene Sheets ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

Download Full-text

First-Principles Study of Lithium Adsorption, Storage and Diffusion Properties for Graphite Oxides

Journal of Nanoscience and Nanotechnology ◽

10.1166/jnn.2016.12786 ◽

2016 ◽

Vol 16 (8) ◽

pp. 8106-8112 ◽

Author(s):

Guobao Li ◽

Si Zhou ◽

Jijun Zhao

Keyword(s):

First Principles ◽

First Principles Study ◽

And Diffusion ◽

Graphite Oxides ◽

Diffusion Properties

Download Full-text

Stability and diffusion properties of Ti atom on α-uranium surfaces: A first-principles study

Computational Materials Science ◽

10.1016/j.commatsci.2014.10.033 ◽

2015 ◽

Vol 97 ◽

pp. 201-208

Author(s):

Zhixiao Liu ◽

Huiqiu Deng ◽

Qiulei Su ◽

Jianglong Liu ◽

Wangyu Hu

Keyword(s):

First Principles ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

Download Full-text