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科研机构
兰州理工大学 [12]
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期刊论文 [12]
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2022 [2]
2020 [2]
2019 [2]
2016 [3]
2015 [1]
2009 [1]
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专题:兰州理工大学
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Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
期刊论文
Computational Materials Science, 2022, 卷号: 214
作者:
Guo, Xin
;
Zhou, Jitian
;
Zhang, Xingxing
;
Yang, Ping
;
Ren, Junqiang
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2022/09/22
Alloying
Atoms
Austenite
Calculations
Chemical bonds
Density functional theory
Electrons
Density diagram
Differential charge
First principle calculations
First principles
Heat-resistant steel
Interface energy
Interface property
Orbital electrons
Orbitals
Segregation
Unveiling passivation roles of PEA(+) in CsPbI2Br surface
期刊论文
CHEMICAL PHYSICS, 2022, 卷号: 562
作者:
Hu, Wei
;
Si, Fengjuan
;
Yang, Yutong
;
Xue, Hongtao
;
Li, Wensheng
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753
作者:
Li, Yamin
;
Chen, Yinping
;
Liu, Hongjun
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2020/12/18
Atoms
Charge transfer
Chemical bonds
Density functional theory
Electronic density of states
Electrons
Fermi level
Heat treatment
Nickel compounds
Stability
Bonding characteristics
Bonding electrons
Density difference
First-principles density functional theory
First-principles study
Formation enthalpy
Orbital hybridization
Plane-wave pseudopotential method
Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study
期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753
作者:
Li Yamin
;
Chen Yinping
;
Liu Hongjun
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2022/03/01
first-principles
gamma ' phase
electronic structure
stability
C/N/O centred metal clusters: super valence bonding and magic structure with 26 valence electrons
期刊论文
MOLECULAR PHYSICS, 2019, 卷号: 118, 期号: 5
作者:
Tang, Jianling
;
Zhang, Cairong
;
Chen, Hongshan
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/11/15
Nonmetal doped metal clusters
extended Jellium model
super valence bond
magic number cluster
superatomic anion
A magnetically recoverable CaTiO3/reduced graphene oxide/NiFe2O4 nanocomposite for the dye degradation under simulated sunlight irradiation
期刊论文
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 2019, 卷号: 127, 期号: 4, 页码: 221-231
作者:
Chen, Xiujuan
;
Di, Lijing
;
Yang, Hua
;
Xian, Tao
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2019/11/15
CaTiO3
NiFe2O4
Graphene
Photocatalysis
Nanocomposite
Research on Mg3N2 clusters adsorbing H by density functional theory
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2016, 卷号: 45, 期号: 5, 页码: 1182-1188
作者:
Chen, Yuhong
;
Li, Wenqiang
;
Zhang, Meiling
;
Zhang, Cairong
;
Kang, Long
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/11/14
Atoms
Chemical bonds
Electronic structure
Ground state
Hydrogen storage
Isomers
Magnesium compounds
(Mg3N2)nHm clusters
Adsorbed H
Bonding characteristics
Covalent interactions
Geometrical structure
Ground-state structures
Relative stabilities
Vibrational properties
Research on Mg3N2 Clusters Adsorbing H by Density Functional Theory
期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2016, 卷号: 45, 期号: 5, 页码: 1182-1188
作者:
Chen Yuhong
;
Li Wenqiang
;
Zhang Meiling
;
Zhang Cairong
;
Kang Long
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/11/15
(Mg3N2)(n)H-m clusters
adsorbed H
ground state structure
density functional theory
First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface
期刊论文
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2016, 卷号: 45, 页码: 9-16
作者:
Cheng, Yu-Wen
;
Tang, Fu-Ling
;
Xue, Hong Tao
;
Liu, Hong-Xia
;
Gao, Bo
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/11/15
First-principles calculation
WZ-ZnO/CdS interface
Density of states
Interface bonding energy
Interface states
Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations
期刊论文
APPLIED SURFACE SCIENCE, 2015, 卷号: 351, 页码: 382-391
作者:
Liu, Hong-Xia
;
Tang, Fu-Ling
;
Xue, Hong-Tao
;
Zhang, Yu
;
Feng, Yu-Dong
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/11/15
First principles calculation
WZ-CuInS2/MoS2 interface
Density of states
Interface bonding energy
Interface states
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