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在“
Elsevier电子期刊
”中,
命中:
6,525
条,耗时:0.0379849 秒
在所有数据库中总计命中:
11,427
条
1.
Thermodynamic
assessment and first principle
calculations
of the NaSbSn system
作者:
Liya Dreval
a
;
b
;
c
;
dreval@msiport.com
;
Matthias Zschornak
d
;
e
;
Wolfram Mü
;
nchgesang
d
;
Olga Fabrichnaya
a
;
David Rafaja
a
;
Milé
;
na L. Martine
f
;
g
;
Lars Giebeler
f
;
g
;
Mykhailo Motylenko
a
关键词:
Thermodynamic
modeling
;
Phase diagrams
;
Thermodynamic
properties
;
Compound energy formalism
;
First principle
calculations
刊名:Journal of Alloys and Compounds
出版年:2017
2.
Structural stability, electronic and
thermodynamic
properties of VOPO
4
polymorphs from DFT+U
calculations
作者:
Wei Sun
;
Jincheng Du
;
jincheng.du@unt.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
DFT+U
;
VOPO4
;
Polymorphs
;
Electronic structure
;
Thermodynamic
stability
刊名:Computational Materials Science
出版年:2017
3.
Thermodynamic
reassessment of the Ni-Si-Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles
calculations
作者:
Biao Hu
a
;
b
;
1
;
Xiaoming Yuan
c
;
1
;
Yong Du
a
;
yong-du@csu.edu.cn
;
Jiong Wang
a
;
Zi-Kui Liu
d
关键词:
Ni&ndash
;
Si&ndash
;
Ti system
;
CALPHAD
;
Four-sublattice model
;
Ordered/disordered transition
;
First-principles
calculations
刊名:Journal of Alloys and Compounds
出版年:2017
4.
Comparative first-principles
calculations
of the electronic, optical, elastic and
thermodynamic
properties of XCaF
3
(X = K, Rb, Cs) cubic perovskites
作者:
Li Li
a
;
b
;
Y.-J. Wang
a
;
b
;
D.-X. Liu
a
;
C.-G. Ma
a
;
M.G. Brik
a
;
c
;
d
;
mikhail.brik@ut.ee
;
A. Suchocki
a
;
b
;
e
;
M. Piasecki
d
;
A.H. Reshak
f
;
g
关键词:
Perovskites
;
ab initio
calculations
;
Electronic structure
;
Elastic and
thermodynamic
properties
刊名:Materials Chemistry and Physics
出版年:2017
5.
First-principles
calculations
for the mechanical properties of Ti-Nb-B
2
solid solutions
作者:
N.R. Mediukh
a
;
P.E.A. Turchi
b
;
V.I. Ivashchenko
a
;
V.I. Shevchenko
a
;
shev@materials.kiev.ua
关键词:
Ti-Nb-B2 solid solutions
;
First-principles
calculations
;
Electronic and phonon states
;
Thermodynamic
al properties
刊名:Computational Materials Science
出版年:2017
6.
First-principles
calculations
and
thermodynamic
modeling of the S-Se system and implications for chalcogenide alloys
作者:
Pin-Wen Guan
a
;
pxg928@psu.edu
;
Shun-Li Shang
a
;
Greta Lindwall
a
;
1
;
Tim Anderson
b
;
Zi-Kui Liu
a
关键词:
First principles
;
Thermodynamic
s
;
Chalcogenide alloys
;
Theory
;
Molecular crystal
刊名:Journal of Alloys and Compounds
出版年:2017
7.
Effects of alloying elements concentrations and temperatures on the stacking fault energies of Co-based alloys by computational
thermodynamic
approach and first-principles
calculations
作者:
Tria Laksana Achmad
a
;
b
;
Wenxiang Fu
a
;
Hao Chen
a
;
Chi Zhang
a
;
Zhi-Gang Yang
a
;
zgyang@mail.tsinghua.edu.cn
关键词:
Stacking fault energy (SFE)
;
Cobalt-based alloys
;
Computational
thermodynamic
approach
;
First-principles density-functional-theory (DFT)
;
Quasi-harmonic approximation (QHA)
刊名:Journal of Alloys and Compounds
出版年:2017
8.
Thermodynamic
and kinetic approaches for evaluation of monoclonal antibody - Lipoprotein interactions
作者:
Evgen Multia
a
;
Heli Siré
;
n
a
;
Karl Andersson
b
;
c
;
Jö
;
rgen Samuelsson
d
;
Patrik Forssé
;
n
d
;
Torgny Fornstedt
d
;
Katariina Ö
;
ö
;
rni
e
;
Matti Jauhiainen
f
;
Marja-Liisa Riekkola
a
;
marja-liisa.riekkola@helsinki.fi
关键词:
Monoclonal anti-apoB-100 antibody
;
Lipoproteins
;
Thermodynamic
s
;
Kinetics
;
Interaction map
刊名:Analytical Biochemistry
出版年:2017
9.
Temperature dependent phase stability of Ti(C
1−
x
N
x
) solid solutions using first-principles
calculations
作者:
Jiwoong Kim
a
;
b
;
jwk@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
;
Hanjung Kwon
a
;
b
;
hanjungkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
;
Chang Woo Kwon
c
;
cwkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
关键词:
Thermal properties
;
Carbides
;
Nitrides
;
Structural applications
;
Thermal applications
;
First principles
calculations
刊名:Ceramics International
出版年:2017
10.
Role of Ru concentration on structure, mechanical and
thermodynamic
properties of Ru-Al compounds
作者:
Yong Pan
;
panyong10@mails.jlu.edu.cn
;
Jing Zhu
;
Jun Luo
关键词:
Ru-Al based compounds
;
Structure
;
Mechanical properties
;
Thermodynamic
properties
;
First-principles
calculations
刊名:Materials & Design
出版年:2017
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