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在“
Elsevier电子期刊
”中,
命中:
19,959
条,耗时:0.0519749 秒
在所有数据库中总计命中:
14,624
条
1.
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
2.
Ab
-
initio
design of 3D carbyne-based material
作者:
A. Timoshevskii
;
S. Kotrechko
;
serkotr@gmail.com
;
Yu Matviychuk
关键词:
Carbyne
;
Graphene
;
Sp-hybridization
;
Ab
-
initio
design
;
3D-nanomaterials
刊名:Computational Materials Science
出版年:2017
3.
Structural evolution and dynamical properties of Al
2
Ag and Al
2
Cu liquids studied by experiments and
ab
initio
molecular dynamics simulations
作者:
L.H. Xiong
a
;
F.M. Guo
b
;
X.D. Wang
a
;
wangxd@zju.edu.cn
;
Q.P. Cao
a
;
D.X. Zhang
c
;
Y. Ren
b
;
J.Z. Jiang
a
;
jiangjz@zju.edu.cn
关键词:
Structural evolution
;
Dynamical properties
;
Al2Ag and Al2Cu liquid alloys
;
X-ray diffraction
;
Ab
initio
molecular dynamics
刊名:Journal of Non-Crystalline Solids
出版年:2017
4.
Ab
-
initio
molecular dynamics study of lanthanides in liquid sodium
作者:
Xiang Li
;
Adib Samin
;
Jinsuo Zhang
;
zhang.3558@osu.edu
关键词:
Ab
-
initio
molecular dynamics
;
Atomic structure
;
Electronic density of states
;
Diffusion coefficient
刊名:Journal of Nuclear Materials
出版年:2017
5.
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
6.
Ab
-
initio
study of surface segregation in aluminum alloys
作者:
Yifa Qin
;
yfqin10s@imr.ac.cn
;
Shaoqing Wang
关键词:
Aluminum
;
Surface segregation
;
Ab
-
initio
calculation
刊名:Applied Surface Science
出版年:2017
7.
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
8.
Ab
initio
study of interaction of helium with edge and screw dislocations in tungsten
作者:
Alexander Bakaev
a
;
b
;
c
;
bakaev_vic@mail.ru
;
Dmitry Terentyev
a
;
Petr Grigorev
a
;
b
;
d
;
Matthias Posselt
c
;
Evgeny E. Zhurkin
b
关键词:
Dislocations
;
Helium
;
Tungsten
;
Ab
initio
刊名:Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
出版年:2017
9.
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
10.
Phosphorous bonding in PCl
3
:H
2
O adducts: A matrix isolation infrared and
ab
initio
computational studies
作者:
Prasad Ramesh Joshi
;
N. Ramanathan
;
K. Sundararajan
;
K. Sankaran
;
ksran@igcar.gov.in
关键词:
Phosphorus bonding
;
Ab
initio
;
Matrix isolation
;
AIM analysis
;
NBO analysis
刊名:Journal of Molecular Spectroscopy
出版年:2017
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