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科研机构
金属研究所 [8]
内容类型
期刊论文 [8]
发表日期
2008 [8]
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发表日期:2008
专题:金属研究所
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Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:
Hu, Chao-Hao
;
Oganov, A. R.
;
Wang, Y. M.
;
Zhou, H. Y.
;
Lyakhov, A.
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2021/02/02
ab initio calculations
beryllium compounds
crystal structure
density functional theory
desorption
energy gap
enthalpy
ground states
heat of formation
high-pressure solid-state phase transformations
hydrogen storage
lithium compounds
space groups
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:
Hu, Chao-Hao
;
Oganov, A. R.
;
Wang, Y. M.
;
Zhou, H. Y.
;
Lyakhov, A.
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2021/02/02
ab initio calculations
beryllium compounds
crystal structure
density functional theory
desorption
energy gap
enthalpy
ground states
heat of formation
high-pressure solid-state phase transformations
hydrogen storage
lithium compounds
space groups
The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys gamma/gamma ' interface: A first principles calculation
期刊论文
Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing, 2008, 卷号: 490, 期号: 1-2, 页码: 242-249
Y. J. Wang
;
C. Y. Wang
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  |  
浏览/下载:13/0
  |  
提交时间:2012/04/13
Ni-based superalloys
interface
site preference
strengthening
partitioning
single-crystal superalloys
site substitution
phase-stability
lattice
misfit
pseudopotentials
gamma'-ni3al
temperature
preference
elements
ni3al
Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method
期刊论文
Physical Review B, 2008, 卷号: 78, 期号: 5
Q. M. Hu
;
S. Lu
;
R. Yang
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浏览/下载:8/0
  |  
提交时间:2012/04/13
ab-initio
electronic-structure
crystal-structures
phase-transition
zirconium
nb
instabilities
titanium
stress
metal
Characterization of Ag adsorption on TiC(001) substrate: an ab initio study
期刊论文
Chinese Physics B, 2008, 卷号: 17, 期号: 10, 页码: 3856-3866
S. Y. Ma
;
S. Q. Wang
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  |  
浏览/下载:12/0
  |  
提交时间:2012/04/13
surface adsorption
Ag/TiC interface
DFT calculation
electronic
structure
titanium carbide
ag/mgo(001) interface
diffusion barrier
liquid-metals
growth mode
surface
adhesion
metallization
films
deposition
Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations
期刊论文
Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23
C. H. Hu
;
A. R. Oganov
;
Y. M. Wang
;
H. Y. Zhou
;
A. Lyakhov
;
J. Hafner
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2012/04/13
ab initio calculations
beryllium compounds
crystal structure
density
functional theory
desorption
energy gap
enthalpy
ground states
heat
of formation
high-pressure solid-state phase transformations
hydrogen
storage
lithium compounds
space groups
hydrogen-storage materials
density-functional calculations
lithium-beryllium hydrides
augmented-wave method
light-metal hydrides
electronic-structure
aluminum hydrides
phase-transition
stability
csmgh3
Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model
期刊论文
Journal of Physical Chemistry C, 2008, 卷号: 112, 期号: 22, 页码: 8301-8303
J. B. Li
;
S. L. Zhu
;
Y. Li
;
E. E. Oguzie
;
F. H. Wang
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  |  
浏览/下载:17/0
  |  
提交时间:2012/04/13
h2o adsorption
surfaces
interface
molecules
Formation of Two-dimensional Metal-water Framework Containing (H2O)(20) Cluster
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2008, 卷号: 26, 期号: 10, 页码: 1843-1847
作者:
Sun YaGuang
;
Ding Fu
;
Gu XiaoFu
;
Zhang WanZhong
;
Wei DeZhou
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2021/02/26
GRAPH-SET ANALYSIS
SUPRAMOLECULAR COMPLEX
HEXAMER
ICE
CRYSTAL
CHAIN
MORPHOLOGY
MOLECULES
CHEMISTRY
PATTERNS
water chemistry
supramolecular
self-assembly
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