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期刊论文 [18]
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2020 [18]
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发表日期:2020
内容类型:期刊论文
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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:10/0
  |  
提交时间:2021/03/15
AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS
期刊论文
DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 2020, 卷号: 15, 期号: 4, 页码: 1215-1226
作者:
Liu, J.
;
Du, X.
;
Li, J.
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  |  
浏览/下载:10/0
  |  
提交时间:2021/03/15
Site occupancy
Ab initio calculations
Ni-based single crystal superalloys
Electronic structure
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding
期刊论文
JOURNAL OF MOLECULAR MODELING, 2020, 卷号: 26, 期号: 10, 页码: 12
作者:
Zhang, Qihua
;
Smalley, Adam
;
Zhu, Zhengdan
;
Xu, Zhijian
;
Peng, Cheng
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  |  
浏览/下载:52/0
  |  
提交时间:2020/12/21
Halogen bonding
Fused-ring heteroaromatics
Quantum chemistry calculation
sigma-hole
Electrostatic potential
Binding energy
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:20/0
  |  
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
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  |  
浏览/下载:13/0
  |  
提交时间:2022/03/01
first-principles
gamma ' phase
electronic structure
stability
Vibrational Entropy Stabilizes Distorted Half-Heusler Structures
期刊论文
CHEMISTRY OF MATERIALS, 2020, 卷号: 32
作者:
Guo, Shuping
;
Anand, Shashwat
;
Zhang, Yongsheng
;
Snyder, G. Jeffrey
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  |  
浏览/下载:2/0
  |  
提交时间:2020/10/29
Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations
期刊论文
Materials, 2020, 卷号: 12, 期号: 13, 页码: 2803
作者:
Husain, Abdelrahim
;
Peiqing La(喇培清)
;
Yuehong Zheng(郑月红)
;
Jie Sheng(盛捷)
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  |  
浏览/下载:10/0
  |  
提交时间:2021/02/10
mechanical properties
316L austenitic stainless steels
grain size
temperature effect
molecular dynamics
embedded atom method
High-Valence Nickel Single-Atom Catalysts Coordinated to Oxygen Sites for Extraordinarily Activating Oxygen Evolution Reaction
期刊论文
ADVANCED SCIENCE, 2020, 卷号: 7, 期号: 5, 页码: 8
作者:
Li, Yaguang
;
Wu, Zhong-Shuai
;
Lu, Pengfei
;
Wang, Xiao
;
Liu, Wei
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  |  
浏览/下载:56/0
  |  
提交时间:2021/02/02
high valence
nickel
oxygen coordination
oxygen evolution reaction
single-atom catalysts
Predicting equilibrium intramolecular isotope distribution within a large organic molecule by the cutoff calculation
期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2020, 卷号: 269, 页码: 292-302
作者:
He YY(何雨旸)
;
Bao HM
;
Liu Y
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  |  
浏览/下载:57/0
  |  
提交时间:2020/03/11
Reduced partition function ratio
Position-specific isotope composition
KIE
Solvent effect
CoA
Dual-Metal Interbonding as the Chemical Facilitator for Single-Atom Dispersions
期刊论文
ADVANCED MATERIALS, 2020
作者:
Zhou, Yao
;
Song, Erhong
;
Chen, Wei
;
Segre, Carlo U.
;
Zhou, Jiadong
收藏
  |  
浏览/下载:126/0
  |  
提交时间:2020/12/16
HYDROGEN EVOLUTION
CATALYSTS
NANOPARTICLES
EFFICIENT
IDENTIFICATION
SPECTROSCOPY
OXIDE
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