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First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel
期刊论文
Surface Science, 2022, 卷号: 725
作者:
Long, Xinglin
;
Shi, Jingli
;
Zhu, Jun
;
Wan, Lei
;
Gao, Tao
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2022/08/09
Alloying
Alloying elements
Aluminum corrosion
Atoms
Austenitic stainless steel
Bismuth
Calculations
Corrosion inhibitors
Corrosive effects
Density functional theory
Eutectics
Steel corrosion
Adsorption effect
Adsorption energies
Escape
Fe atoms
First principle calculations
First principles
Lead-bismuth eutectic
Lead-bismuth eutectics
Metal atoms
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:46/0
  |  
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
3D printed geopolymer adsorption sieve for removal of methylene blue and adsorption mechanism
期刊论文
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 卷号: 648
作者:
Jin, Haize
;
Zhang, Yuhang
;
Zhang, Xingxing
;
Chang, Min
;
Li, Cuixia
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  |  
浏览/下载:34/0
  |  
提交时间:2022/06/20
Aromatic compounds
Calculations
Density functional theory
Design for testability
Geopolymers
Hydrogen bonds
Ion exchange
Sieves
3-D printing
3D-printing
Adsorption mechanism
Adsorption properties
Adsorption rates
Density-functional theory calculations
First principles
Geopolymer
Methylene Blue
Optimisations
Electron emission mechanism of scandium-tungsten cathodes
期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
作者:
Cheng, Yin
;
Sun, Yuan
;
Zhou, Yizhou
;
Wang, Shiyang
;
Meng, Jie
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  |  
浏览/下载:18/0
  |  
提交时间:2022/07/14
Thermoelectric materials
Crystal structure
Electronic structure
Density functional theory
First-principle calculations
Effects of LiCl template amount on structure, morphology, and electrochemical performance of porous Si@C anodes
期刊论文
Ionics, 2022, 卷号: 28, 期号: 6, 页码: 2635-2648
作者:
Dong, Hong
;
Ding, Hao
;
Zhang, Ningshuang
;
Wang, Jie
;
Linhu
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  |  
浏览/下载:11/0
  |  
提交时间:2022/06/20
Additives
Anodes
Carbon
Chlorine compounds
Density functional theory
Lithium compounds
Pore size
Porous silicon
Silicon compounds
Size distribution
Carbon anodes
Density-functional theory calculations
Electrochemical performance
Pore-size distribution
Porous silicon carbon
Property
Silicon carbon
Silicon-based
Structure performance
Volume change
Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases
期刊论文
Materials Science in Semiconductor Processing, 2022, 卷号: 138
作者:
Jiang, Lili
;
Chen, Zhaoyu
;
Cui, Qi
;
Xu, Su
;
Hou, Xingang
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  |  
浏览/下载:27/0
  |  
提交时间:2022/02/17
Carbon dioxide
Charge transfer
Density functional theory
Density of gases
Gas adsorption
Gases
Graphene
Adsorbing materials
Adsorption energies
Adsorption properties
Charge-density analysis
Density-functional-theory
First principle calculations
Industrial production
Partial density of state
Ti doped
Ti-doped graphene
AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY
期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745
作者:
Gao, Bin
;
Hu, Guanghu
;
Kuang, Yang
;
Liu, Xin
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/02/07
Key words
density functional theory
all-electron calculations
total energy minimization
orthogonalization-free
scalability
A parallel orbital-updating based optimization method for electronic structure calculations
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:
Dai, Xiaoying
;
Liu, Zhuang
;
Zhang, Xin
;
Zhou, Aihui
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2022/04/02
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
Effects of Zr-Re/W co-segregation behavior on the thermodynamic stability and fracture strength of γ-Ni/γ'-Ni3Al interface
期刊论文
Physics Letters, Section A: General, Atomic and Solid State Physics, 2021, 卷号: 408
作者:
Ahmed, Fawaz Alnoman Mohammed
;
Xue, Hong-Tao
;
Tang, Fu-Ling
;
Ren, Jun-Qiang
;
Lu, Xue-Feng
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/02/17
Binding energy
Calculations
Density functional theory
Fracture
Fracture toughness
Nickel
Nickel alloys
Segregation (metallography)
Single crystals
Binding strength
Co-segregation
Density-functional-theory
First principle calculations
Formation energies
Interfacial fracture
Ni$-3$/Al
Nickel-based single-crystal superalloy
Pseudogaps
Γ-ni/γ'-ni3al phase interface
Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia
期刊论文
ADVANCED ENGINEERING MATERIALS, 2021, 页码: 8
作者:
Wang, Shuo
;
Li, Lei
;
San Hui, Kwan
;
Bin F(宾峰)
;
Zhou, Wei
收藏
  |  
浏览/下载:70/0
  |  
提交时间:2021/08/16
density functional theory calculations
electrocatalysis
MXene
nitrogen reduction reaction
single-atom catalysts
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