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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
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  |  
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
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  |  
浏览/下载:23/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
Simple hexagonal structured gold with eight-coordination formed with ordered structural vacancies
期刊论文
ACTA MATERIALIA, 2022, 卷号: 229, 页码: 9
作者:
Wang, Xuelu
;
Chen, Chunjin
;
Jiang, Binbin
;
Duan, Huichao
;
Du, Kui
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  |  
浏览/下载:28/0
  |  
提交时间:2022/07/14
Structure
Transmission electron microscopy
Vacancies
Phase transformation
Electrical conductivity
Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC3
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24
作者:
Li, Ya-Ping
;
Yang, Liu
;
Liu, Hao-Dong
;
Jiao, Na
;
Ni, Mei-Yan
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  |  
浏览/下载:21/0
  |  
提交时间:2022/05/16
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
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  |  
浏览/下载:46/0
  |  
提交时间:2021/10/15
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/03/29
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces
期刊论文
RSC ADVANCES, 2020, 卷号: 10, 期号: 71, 页码: 43412-43419
作者:
Zhang, Xin
;
Sun, Shenghui
;
Wang, Shaoqing
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  |  
浏览/下载:9/0
  |  
提交时间:2021/03/15
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
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  |  
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:10/0
  |  
提交时间:2022/03/01
first-principles
gamma ' phase
electronic structure
stability
l-Ascorbic acid oxygen-induced micro-electronic fields over metal-free polyimide for peroxymonosulfate activation to realize efficient multi-pathway destruction of contaminants
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2020, 卷号: 8, 期号: 2, 页码: 810-819
作者:
Cao, Wenrui
;
Lyu, Lai
;
Deng, Kanglan
;
Lu, Chao
;
Hu, Chun
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  |  
浏览/下载:10/0
  |  
提交时间:2021/09/15
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