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Prediction of chemical short-range order in high-/medium-entropy alloys
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123
作者:
Cao, Pei-Yu
;
Wang, Jing
;
Jiang, Ping
;
Wang, Yun-Jiang
;
Yuan, Fu-Ping
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2023/10/10
Short-range order
High-entropy alloy
Microstructure
First-principles calculation
Gibbs free energy
Local electronic density of states
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Thermoelectric Properties of Mg
3
(Bi,Sb)
2
under Finite Temperatures and Pressures: A First-Principles Study
期刊论文
NANOMATERIALS, 2024, 卷号: 14, 期号: 1, 页码: 17
作者:
Peng Q(彭庆)
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Yuan XZ(袁晓泽)
;
Chen, XiaoJia
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  |  
浏览/下载:0/0
  |  
提交时间:2024/02/19
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-vSbv
MatCloud
High-temperature inter-mineral potassium isotope fractionation in ultrapotassic and granitic rocks: Implications for the potassium isotopic compositions of arc magmas
期刊论文
CHEMICAL GEOLOGY, 2023, 卷号: 641, 页码: 15
作者:
Yang, Tinggen
;
Liu, Haiyang
;
Li, Yonghui
;
Xue, Ying-Yu
;
Li, Xiaoqiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/04/07
Potassium isotopes
Inter-mineral potassium isotope fractionation
First-principles calculation
Amphibole
Arc magma
Assessing Effects of van der Waals Corrections on Elasticity of Mg
3
Bi
2-x
Sb
x
in DFT Calculations
期刊论文
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:
Peng, Qing
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Zhao, Shuai
;
Yuan, Xiaoze
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/11/13
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-xSbx
Saturation evaluation for fine-grained sediments
期刊论文
GEOSCIENCE FRONTIERS, 2023, 卷号: 14, 期号: 4, 页码: 1
作者:
Zhu, Linqi
;
Wu, Shiguo
;
Zhou, Xueqing
;
Cai, Jianchao
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/04/14
Hydrate
Fine-grained
Cementation factor
Saturation index
Archie
Petrophysics
Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning
期刊论文
Ceramics International, 2023, 期号: 49, 页码: 24752–24761
作者:
Yuan Niu
;
Yun Wang
;
Minjuan He
;
Wenhao He
;
Zhenghua Zha
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/01/02
First-principles calculations
Machine learning
Maximum sliding energy barrier
Elemental 2D materials
Friction
Interfacial charge transfer
In-plane adjustment of atomic positions and layer-dependent friction in 2D materials
期刊论文
Applied Surface Science, 2023, 期号: 620, 页码: 156810
作者:
Minjuan He
;
Yunfeng Wang
;
Wenhao He
;
Yuan Niu
;
Zhibin Lu
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/02
First-principles
2D materials
Layer-dependent friction
Atomic displacement
Improving the lubrication of WSNb nanocomposite coatings by the in-situ oxygen shielding effect at elevated temperatures: A combined study with density functional theory simulations
期刊论文
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOG, 2023, 卷号: 237, 期号: 5, 页码: 1181-1196
作者:
Zhu Jianing
;
Zeng Qunfeng
;
Zhang Bin
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2023/12/07
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:30/0
  |  
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
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