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CNKI期刊论文0611(9)
在“
Elsevier电子期刊
”中,
命中:
13,059
条,耗时:0.0669646 秒
在所有数据库中总计命中:
8,368
条
1.
Phase formation of Nb
2
AlC investigated by combinatorial thin film synthesis and
ab
initio
calculations
作者:
Lin Shang
a
;
Moritz to B
ab
en
a
;
b
;
Konda Gokuldoss Pradeep
a
;
Stefanie Sandlö
;
bes
c
;
Marshal Amalraj
a
;
Marcus Hans
a
;
hans@mch.rwth-aachen.de" class="auth_mail" title="E-mail the corresponding author
;
Keke Chang
a
;
Denis Music
a
;
Daniel Primetzhofer
d
;
Jochen M. Schneider
a
关键词:
Mn+1AXn phases
;
Combinatorial magnetron sputtering
;
Ab
initio
calculations
;
Elastic property
;
Homogeneity range
刊名:Journal of the European Ceramic Society
出版年:2017
2.
Composition dependent order-disorder transition in Nd
x
Zr
1−
x
O
2−0.5x
pyrochlores: A combined structural, calorimetric and
ab
initio
modeling study
作者:
S. Finkeldei
a
;
b
;
s.finkeldei@fz-juelich.de
;
Ph. Kegler
a
;
b
;
P.M. Kowalski
a
;
b
;
p.kowalski@fz-juelich.de
;
C. Schreinemachers
a
;
b
;
F. Brandt
a
;
b
;
A.A. Bukaemskiy
a
;
b
;
V.L. Vinograd
a
;
b
;
G. Beridze
a
;
b
;
A. Shelyug
c
;
A. Navrotsky
c
;
D. Bosbach
a
;
b
关键词:
Pyrochlore
;
Order-disorder transition
;
High temperature calorimetry
;
ab
initio
thermodynamic modeling
;
Weberite
刊名:Acta Materialia
出版年:2017
3.
Ab
initio
calculations
of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
作者:
Michael R. Fellinger
a
;
mfelling@illinois.edu" class="auth_mail" title="E-mail the corresponding author
;
Louis G. Hector Jr.
b
;
Dallas R. Trinkle
a
关键词:
Lattice parameters
;
Elastic constants
;
Solutes
;
Iron
;
Steel
;
Ferrite
;
Ab
initio
刊名:Computational Materials Science
出版年:2017
4.
Ab
initio
calculations
for the first-positive bands of N
2
作者:
Chao Ni
a
;
b
;
Junxia Cheng
b
;
Xinlu Cheng
b
;
chengxl@scu.edu.cn
关键词:
Nitrogen molecules
;
Ab
initio
;
Einstein A coefficient
;
Transition dipole moment
;
High temperature
;
Ab
solute intensities
刊名:Journal of Molecular Spectroscopy
出版年:2017
5.
Structural flexibility of D
AB
CO. Ab
initio
and DFT benchmark study
作者:
Anton S. Nizovtsev
;
Maxim R. Ryzhikov
;
Svetlana G. Kozlova
;
sgk@niic.nsc.ru
关键词:
Bicyclo[2.2.2]octane
;
Conformations
;
Twisting potential
;
Ab
initio
calculations
刊名:Chemical Physics Letters
出版年:2017
6.
Ab
-
initio
study of hydrogen mobility in the vicinity of MgH
2
Mg interface: The role of Ti and TiO
2
作者:
Radojka Vujasin
a
;
radojka.vujasin@vinca.rs
;
Jasmina Grbović Novaković
a
;
jasnag@vinca.rs
;
Nikola Novaković
a
;
novnik@vinca.rs
;
Simone Giusepponi
b
;
simone.giusepponi@enea.it
;
Massimo Celino
b
;
massimo.celino@enea.it
关键词:
Ab
&ndash
;
initio
calculations
;
Hydrogen storage
;
Hydrogen desorption
;
Interfaces
;
Dopants
;
Oxidation
刊名:Journal of Alloys and Compounds
出版年:2017
7.
Magnetism of coherent Co and Ni thin films on Cu(111) and Au(111) substrates: An
ab
initio
study
作者:
Martin Zelený
;
;
zeleny@fme.vutbr.cz" class="auth_mail" title="E-mail the corresponding author
;
Ivo Dlouhý
关键词:
Thin films
;
Magnetic anisotropy
;
Ab
initio
calculations
;
fcc&ndash
;
hcp transformation
刊名:Journal of Magnetism and Magnetic Materials
出版年:2017
8.
Ab
initio
molecular dynamics study of lithium diffusion in tetragonal Li
7
La
3
Zr
2
O
12
作者:
B. Andriyevsky
a
;
b
;
bohdan.andriyevskyy@tu.koszalin.pl" class="auth_mail" title="E-mail the corresponding author
;
K. Doll
b
;
c
;
T. Jacob
b
;
d
关键词:
Inorganic compounds
;
ab
initio
calculations
;
Molecular dynamics
;
Diffusion
;
Transport properties
刊名:Materials Chemistry & Physics
出版年:2017
9.
Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles
calculations
作者:
Olivia Pavlic
a
;
ompavlic@mix.wvu.edu" class="auth_mail" title="E-mail the corresponding author
;
Wilfredo Ibarra-Hernandez
a
;
Irais Valencia-Jaime
a
;
b
;
Sobhit Singh
a
;
Guillermo Avendañ
;
o-Franco
a
;
Dierk Ra
ab
e
c
;
Aldo H. Romero
a
关键词:
ab
initio
calculations
;
Elastic properties
;
Magnesium
;
Lithium
;
Crystal structure
刊名:Journal of Alloys and Compounds
出版年:2017
10.
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
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