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科研机构
金属研究所 [19]
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期刊论文 [19]
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2011 [1]
2010 [3]
2009 [3]
2007 [4]
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内容类型:期刊论文
专题:金属研究所
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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
Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore
期刊论文
ACTA MATERIALIA, 2010, 卷号: 58, 期号: 13, 页码: 4369-4377
作者:
Liu, B.
;
Wang, J. Y.
;
Li, F. Z.
;
Zhou, Y. C.
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2021/02/02
Non-binary oxides
Mechanical properties
Thermal conductivity
Density functional theory
Local density approximations (LDA)
Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations
期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152
J. Q. Lan
;
X. R. Chen
;
Y. L. Bai
;
J. Zhu
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/04/13
Density-functional theory
Langevin molecular dynamics
Annealing
technique
Sulfur clusters
local-density approximation
electron-gas
ab-initio
ci method
time
pseudopotentials
spectroscopy
molecules
Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore
期刊论文
Acta Materialia, 2010, 卷号: 58, 期号: 13, 页码: 4369-4377
B. Liu
;
J. Y. Wang
;
F. Z. Li
;
Y. C. Zhou
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2012/04/13
Non-binary oxides
Mechanical properties
Thermal conductivity
Density
functional theory
Local density approximations (LDA)
oxide pyrochlores
a(2)b(2)o(7)
simulation
disorder
Phase transition and thermodynamic properties of TiO(2) from first-principles calculations
期刊论文
Chinese Physics B, 2009, 卷号: 18, 期号: 1, 页码: 269-274
D. X. Yu
;
M. Fu
;
G. F. Ji
;
X. R. Chen
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2012/04/13
local density approximation
transition phase
thermodynamic property
TiO(2)
titanium-dioxide
high-pressure
nanocrystalline tio2
room-temperature
anatase tio2
rutile
transformation
polymorphs
dynamics
surface
Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations
期刊论文
Chinese Physics B, 2009, 卷号: 18, 期号: 3, 页码: 1207-1213
W. Zhang
;
Y. Cheng
;
J. Zhu
;
X. R. Chen
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  |  
浏览/下载:21/0
  |  
提交时间:2012/04/13
local density approximation (LDA)
thermodynamic properties
band
structure
AlN
iii-v nitrides
elastic-constants
molecular-dynamics
ab-initio
gan
phase
pressure
inn
bn
semiconductors
Phase transition and thermodynamic properties of TiO2 from first-principles calculations
期刊论文
CHINESE PHYSICS B, 2009, 卷号: 18, 期号: 1, 页码: 269-274
作者:
Yu Ding-Xin
;
Fu Min
;
Ji Guang-Fiu
;
Chen Xiang-Rong
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
local density approximation
transition phase
thermodynamic property
TiO2
Structural and elastic properties of AlB2 compound via first-principles calculations
期刊论文
PHYSICA B-CONDENSED MATTER, 2007, 卷号: 388, 期号: 1-2, 页码: 213-218
作者:
Liu, Ke
;
Zhou, Xiao-Lin
;
Chen, Xiang-Rong
;
Zhu, Wen-Jun
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
local density approximation
elastic constants
Debye temperature
AlB2
Elastic and thermodynamic properties of c-BN from first-principles calculations
期刊论文
Chinese Physics, 2007, 卷号: 16, 期号: 1, 页码: 217-222
Y. J. Hao
;
Y. Cheng
;
Y. J. Wang
;
X. R. Chen
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2012/04/13
elastic constants
thermodynamic properties
local density
approximation
c-BN
cubic boron-nitride
superconducting mgb2
zincblende bn
constants
phase
aln
gan
transition
pressure
inn
Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore
期刊论文
Acta Materialia, 2007, 卷号: 55, 期号: 9, 页码: 2949-2957
B. Liu
;
J. Y. Wang
;
Y. C. Zhou
;
T. Liao
;
F. Z. Li
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2012/04/13
density functional theory (DFT)
local density approximations (LDA)
electronic structure
mechanical properties
thermal conductivity
ab-initio
oxide pyrochlores
barrier coatings
zirconia
a(2)b(2)o(7)
simulation
pressure
crystals
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