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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:0.0679639 秒
在所有数据库中总计命中:
8,345
条
1.
Phas
e
formation of Nb
2
AlC inv
e
stigat
e
d by combinatorial thin film synth
e
sis and
ab
initio
calculations
作者:
Lin Shang
a
;
Moritz to B
abe
n
a
;
b
;
Konda Gokuldoss Prad
ee
p
a
;
St
e
fani
e
Sandlö
;
b
e
s
c
;
Marshal Amalraj
a
;
Marcus Hans
a
;
hans@mch.rwth-aach
e
n.d
e
" class="auth_mail" titl
e
="E-mail th
e
corr
e
sponding author
;
K
e
k
e
Chang
a
;
D
e
nis Music
a
;
Dani
e
l Prim
e
tzhof
e
r
d
;
Joch
e
n M. Schn
e
id
e
r
a
关键词:
Mn+1AXn phas
e
s
;
Combinatorial magn
e
tron sputt
e
ring
;
Ab
initio
calculations
;
E
lastic prop
e
rty
;
Homog
e
n
e
ity rang
e
刊名:Journal of th
e
Europ
e
an C
e
ramic Soci
e
ty
出版年:2017
2.
Composition d
e
p
e
nd
e
nt ord
e
r-disord
e
r transition in Nd
x
Zr
1−
e='font-styl
e
: italic'>x
O
2−0.5x
pyrochlor
e
s: A combin
e
d structural, calorim
e
tric and
ab
initio
mod
e
ling study
作者:
S. Fink
e
ld
e
i
a
;
b
;
s.fink
e
ld
e
i@fz-ju
e
lich.d
e
;
Ph. K
e
gl
e
r
a
;
b
;
P.M. Kowalski
a
;
b
;
p.kowalski@fz-ju
e
lich.d
e
;
C. Schr
e
in
e
mach
e
rs
a
;
b
;
F. Brandt
a
;
b
;
A.A. Buka
e
mskiy
a
;
b
;
V.L. Vinograd
a
;
b
;
G. B
e
ridz
e
a
;
b
;
A. Sh
e
lyug
c
;
A. Navrotsky
c
;
D. Bosbach
a
;
b
关键词:
Pyrochlor
e
;
Ord
e
r-disord
e
r transition
;
High t
e
mp
e
ratur
e
calorim
e
try
;
ab
initio
th
e
rmodynamic mod
e
ling
;
W
e
b
e
rit
e
刊名:Acta Mat
e
rialia
出版年:2017
3.
Ab
initio
calculations
of th
e
lattic
e
param
e
t
e
r and
e
lastic stiffn
e
ss co
e
ffici
e
nts of bcc F
e
with solut
e
s
作者:
Micha
e
l R. F
e
lling
e
r
a
;
mf
e
lling@illinois.
e
du" class="auth_mail" titl
e
="E-mail th
e
corr
e
sponding author
;
Louis G. H
e
ctor Jr.
b
;
Dallas R. Trinkl
e
a
关键词:
Lattic
e
param
e
t
e
rs
;
E
lastic constants
;
Solut
e
s
;
Iron
;
St
ee
l
;
F
e
rrit
e
;
Ab
initio
刊名:Computational Mat
e
rials Sci
e
nc
e
出版年:2017
4.
Ab
initio
calculations
for th
e
first-positiv
e
bands of N
2
作者:
Chao Ni
a
;
b
;
Junxia Ch
e
ng
b
;
Xinlu Ch
e
ng
b
;
ch
e
ngxl@scu.
e
du.cn
关键词:
Nitrog
e
n mol
e
cul
e
s
;
Ab
initio
;
E
inst
e
in A co
e
ffici
e
nt
;
Transition dipol
e
mom
e
nt
;
High t
e
mp
e
ratur
e
;
Ab
solut
e
int
e
nsiti
e
s
刊名:Journal of Mol
e
cular Sp
e
ctroscopy
出版年:2017
5.
Structural fl
e
xibility of D
AB
CO. Ab
initio
and DFT b
e
nchmark study
作者:
Anton S. Nizovts
e
v
;
Maxim R. Ryzhikov
;
Sv
e
tlana G. Kozlova
;
sgk@niic.nsc.ru
关键词:
Bicyclo[2.2.2]octan
e
;
Conformations
;
Twisting pot
e
ntial
;
Ab
initio
calculations
刊名:Ch
e
mical Physics L
e
tt
e
rs
出版年:2017
6.
Ab
-
initio
study of hydrog
e
n mobility in th
e
vicinity of MgH
2
Mg int
e
rfac
e
: Th
e
rol
e
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
;
Simon
e
Gius
e
pponi
b
;
simon
e
.gius
e
pponi@
e
n
e
a.it
;
Massimo C
e
lino
b
;
massimo.c
e
lino@
e
n
e
a.it
关键词:
Ab
&ndash
;
initio
calculations
;
Hydrog
e
n storag
e
;
Hydrog
e
n d
e
sorption
;
Int
e
rfac
e
s
;
Dopants
;
Oxidation
刊名:Journal of Alloys and Compounds
出版年:2017
7.
Magn
e
tism of coh
e
r
e
nt Co and Ni thin films on Cu(111) and Au(111) substrat
e
s: An
ab
initio
study
作者:
Martin Z
e
l
e
n&yacut
e
;
;
z
e
l
e
ny@fm
e
.vutbr.cz" class="auth_mail" titl
e
="E-mail th
e
corr
e
sponding author
;
Ivo Dlouh&yacut
e
关键词:
Thin films
;
Magn
e
tic anisotropy
;
Ab
initio
calculations
;
fcc&ndash
;
hcp transformation
刊名:Journal of Magn
e
tism and Magn
e
tic Mat
e
rials
出版年:2017
8.
Ab
initio
mol
e
cular dynamics study of lithium diffusion in t
e
tragonal Li
7
La
3
Zr
2
O
12
作者:
B. Andriy
e
vsky
a
;
b
;
bohdan.andriy
e
vskyy@tu.koszalin.pl" class="auth_mail" titl
e
="E-mail th
e
corr
e
sponding author
;
K. Doll
b
;
c
;
T. Jacob
b
;
d
关键词:
Inorganic compounds
;
ab
initio
calculations
;
Mol
e
cular dynamics
;
Diffusion
;
Transport prop
e
rti
e
s
刊名:Mat
e
rials Ch
e
mistry & Physics
出版年:2017
9.
D
e
sign of Mg alloys: Th
e
e
ff
e
cts of Li conc
e
ntration on th
e
structur
e
and
e
lastic prop
e
rti
e
s in th
e
Mg-Li binary syst
e
m by first principl
e
s
calculations
作者:
Olivia Pavlic
a
;
ompavlic@mix.wvu.
e
du" class="auth_mail" titl
e
="E-mail th
e
corr
e
sponding author
;
Wilfr
e
do Ibarra-H
e
rnand
e
z
a
;
Irais Val
e
ncia-Jaim
e
a
;
b
;
Sobhit Singh
a
;
Guill
e
rmo Av
e
nda&ntild
e
;
o-Franco
a
;
Di
e
rk Ra
abe
c
;
Aldo H. Rom
e
ro
a
关键词:
ab
initio
calculations
;
E
lastic prop
e
rti
e
s
;
Magn
e
sium
;
Lithium
;
Crystal structur
e
刊名:Journal of Alloys and Compounds
出版年:2017
10.
Comparativ
e
first-principl
e
s
calculations
of th
e
e
l
e
ctronic, optical,
e
lastic and th
e
rmodynamic prop
e
rti
e
s of XCaF
3
(X = K, Rb, Cs) cubic p
e
rovskit
e
s
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. Pias
e
cki
d
;
A.H. R
e
shak
f
;
g
关键词:
P
e
rovskit
e
s
;
ab
initio
calculations
;
E
l
e
ctronic structur
e
;
E
lastic and th
e
rmodynamic prop
e
rti
e
s
刊名:Mat
e
rials Ch
e
mistry and Physics
出版年:2017
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关键词(3310)
文摘(8537)
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