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科研机构
金属研究所 [90]
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期刊论文 [90]
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2020 [1]
2012 [1]
2011 [26]
2010 [11]
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First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA
期刊论文
ACTA METALLURGICA SINICA, 2020, 卷号: 56, 期号: 9, 页码: 1304-1312
作者:
Zhang Haijun
;
Qiu Shi
;
Sun Zhimei
;
Hu Qingmiao
;
Yang Rui
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2021/02/02
titanium alloy
random solid solution
special quasirandom structure
coherent potential approximation
elastic constant
first-principles calculation
Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations
期刊论文
Physical Review Letters, 2012, 卷号: 109, 期号: 15
Y. Chen
;
Q. M. Hu
;
R. Yang
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2013/02/05
crystal-structure prediction
initio molecular-dynamics
metals
Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations
期刊论文
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428
作者:
Li, Zhe
;
Chen, Xiang-Rong
;
Lan, Jun-Qing
;
Bai, Yu-Lin
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2021/02/02
Pseudopotential Density-Functional Theory
Langevin Molecular Dynamics Annealing Technique
Time-Dependent Local Density-Functional Formalism
Silicon Cluster
Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2
期刊论文
ACTA PHYSICA SINICA, 2011, 卷号: 60, 期号: 11, 页码: 5
作者:
Lu Guang-Xia
;
Zhang Hui
;
Zhang Guo-Ying
;
Liang Ting
;
Li Dan
收藏
  |  
浏览/下载:58/0
  |  
提交时间:2021/02/02
hydrogen storage materials
first-principles calculation
defect
dehydrogenation mechanics
Structures, phase transition, elastic properties of SnO2 from first-principles analysis
期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 18, 页码: 3508-3513
作者:
Zhu, Bo
;
Liu, Chun-Mei
;
Lv, Ming-Bang
;
Chen, Xiang-Rong
;
Zhu, Jun
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  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
Phase transition
Elastic properties
SnO2
Density functional theory
First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials
期刊论文
ACTA PHYSICA SINICA, 2011, 卷号: 60, 期号: 4, 页码: 6
作者:
Zhang Hui
;
Zhang Guo-Ying
;
Xiao Ming-Zhu
;
Lu Guang-Xia
;
Zhu Sheng-Long
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2021/02/02
hydrogen storage materials
first-principles calculation
element substitution
dehydrogenation
The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study
期刊论文
CHINESE PHYSICS B, 2011, 卷号: 20, 期号: 3, 页码: 6
作者:
Liu Gui-Li
;
Zhang Guo-Ying
;
Zhang Hui
;
Zhu Sheng-Long
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/02/02
LiNH2
first-principles calculation
impurity-vacancy complexes
dehydrogenating properties
First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 4, 页码: 742-748
作者:
Ge, Ni-Na
;
Liu, Chun-Mei
;
Cheng, Yan
;
Chen, Xiang-Rong
;
Ji, Guang-Fu
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/02/02
Elastic properties
Density functional theory
Sound velocity
ZnSnO3
First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 4, 页码: 742-748
作者:
Ge, Ni-Na
;
Liu, Chun-Mei
;
Cheng, Yan
;
Chen, Xiang-Rong
;
Ji, Guang-Fu
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2021/02/02
Elastic properties
Density functional theory
Sound velocity
ZnSnO3
First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 4, 页码: 742-748
作者:
Ge, Ni-Na
;
Liu, Chun-Mei
;
Cheng, Yan
;
Chen, Xiang-Rong
;
Ji, Guang-Fu
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2021/02/02
Elastic properties
Density functional theory
Sound velocity
ZnSnO3
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