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Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2022, 卷号: 47
作者:
Long, Qian
;
Guo, Chunsheng
;
Xin, Xiaojun
;
Ding, Rui
;
Luo, Laima
收藏
  |  
浏览/下载:50/0
  |  
提交时间:2022/02/14
W dopedAl(2)O(3)
H-2 dissociation
Hydrogen adsorption
Hydrogen diffusion
Hydrogen permeation barrier
Shear-strain induced structural relaxation of Cu Sigma 3 [110](112) symmetric tilt grain boundary: The role of foreign atoms and temperature
期刊论文
CURRENT APPLIED PHYSICS, 2021, 卷号: 28, 页码: 19-25
作者:
Li, Yang
;
Xue, Hongtao
;
Zhou, Xin
;
Tang, Fuling
;
Li, Xiuyan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2021/10/14
Grain boundary relaxation
Cu Sigma 3 [110](112) symmetric tilt grain boundary
Shear strain
Grain boundary stability
Molecular dynamics
Shear-strain induced structural relaxation of Cu Σ3 [110](112) symmetric tilt grain boundary: The role of foreign atoms and temperature
期刊论文
Current Applied Physics, 2021, 卷号: 28, 页码: 19-25
作者:
Li, Yang
;
Xue, Hongtao
;
Zhou, Xin
;
Tang, Fuling
;
Li, Xiuyan
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2022/02/17
Alloying elements
Atoms
Copper
Molecular dynamics
Nanocrystals
Shear flow
Shear strain
Cu σ3 [110](112) symmetric tilt grain boundary
Foreign atoms
Grain boundaries relaxations
Grain boundary stability
Grain-boundaries
Nanocrystallines
Pure fe
Strain induced
Symmetrics
Tilt grain boundary
New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 32, 页码: 18040-18049
作者:
Meng, Zhaocang
;
Wang, Canglong
;
Liu, Jitao
;
Wang, Yinlong
;
Zhu, Xiaolu
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  |  
浏览/下载:18/0
  |  
提交时间:2021/12/15
First-principles study of the vacancy and layer defects in Ti3SiC2
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2020, 卷号: 34, 期号: 20, 页码: 10
作者:
Zhang, Jian-Rong
;
Liu, Wei-Ming
;
Ma, Li-Dong
;
Yang, Qion
;
Chen, Yan-Wei
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  |  
浏览/下载:4/0
  |  
提交时间:2021/12/15
MAX phase
first principles
PWSCF
Low electronegativity Mn bulk doping intensifies charge storage of Ni2P redox shuttle for membrane-free water electrolysis
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2020, 卷号: 8, 期号: 7, 页码: 4073-4082
作者:
Liu, Zichen
;
Zhang, Gong
;
Zhang, Kai
;
Lan, Huachun
;
Liu, Huijuan
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  |  
浏览/下载:16/0
  |  
提交时间:2021/09/14
First-principles study of hydrogen-vacancy complexes in Be12Ti
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2019, 卷号: 525, 页码: 7-13
作者:
Zhu, Xiaolu
;
Wang, Canglong
;
Meng, Zhaocang
;
Wang, Yinlong
;
Deng, Huiqiu
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  |  
浏览/下载:59/0
  |  
提交时间:2019/11/10
First-principles calculations
H atoms
Vacancy trapping
Be12Ti
Molecular dynamics simulation of helium ion implantation into silicon and its migration
期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2019, 卷号: 456, 页码: 53-59
作者:
Liu L
;
Xu ZW
;
Li RR
;
Zhu R
;
Xu J
收藏
  |  
浏览/下载:85/0
  |  
提交时间:2019/10/14
Molecular dynamics simulation
Ion implantation
Helium
Si
Annealing
Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2019, 卷号: 116, 期号: 29, 页码: 14471-14478
作者:
Kaiser, Ralf I.
;
Head-Gordon, Martin
;
Li, Xiaohu
;
Dangi, Beni B.
;
Bertels, Luke
收藏
  |  
浏览/下载:52/0
  |  
提交时间:2019/08/20
reaction dynamics
circumstellar envelopes
organosilicon molecules
astrochemistry
Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2019, 卷号: 116, 期号: 29, 页码: 14471-14478
作者:
Yang, Tao
;
Bertels, Luke
;
Dangi, Beni B.
;
Li, Xiaohu
;
Head-Gordon, Martin
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  |  
浏览/下载:25/0
  |  
提交时间:2020/03/10
reaction dynamics
circumstellar envelopes
organosilicon molecules
astrochemistry
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