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CNKI期刊论文0611(21)
在“
Elsevier电子期刊
”中,
命中:
3,514
条,耗时:0.0399807 秒
在所有数据库中总计命中:
8,976
条
1.
First-principles investigation of point defect and
atomic
diffusion
in Al
2
Ca
作者:
Xiao Tian
;
Jia-Ning Wang
;
Ya-Ping Wang
;
Xue-Feng Shi
;
Bi-Yu Tang
;
tangbiyu@gxu.edu.cn
关键词:
First-principles calculations
;
Point defects
;
Atomic
diffusion
;
Activation barriers
刊名:Journal of Physics and Chemistry of Solids
出版年:2017
2.
Influence of vacancy damage on He
diffusion
in apatite, investigated at
atomic
to mineralogical scales
作者:
Chloé
;
Gerin
a
;
b
;
Cé
;
cile Gautheron
a
;
cecile.gautheron@u-psud.fr
;
Erwan Oliviero
c
;
Cyril Bachelet
c
;
Duval Mbongo Djimbi
b
;
Anne-Magali Seydoux-Guillaume
d
;
Laurent Tassan-Got
b
;
Philippe Sarda
a
;
Jé
;
rô
;
me Roques
b
;
Fré
;
dé
;
rico Garrido
c
关键词:
Thermochronology
;
(U-Th)/He
;
Vacancy
;
Damage
;
Diffusion
;
Quantum calculation
;
ERDA
;
TEM
;
Apatite
刊名:Geochimica et Cosmochimica Acta
出版年:2017
3.
Atomic
self-
diffusion
anisotropy of HCP metals from first-principles calculations
作者:
Lian-Ji Zhang
a
;
b
;
Tatiana I. Spiridonova
c
;
d
;
Svetlana E. Kulkova
c
;
d
;
Rui Yang
a
;
Qing-Miao Hu
a
;
qmhu@imr.ac.cn
关键词:
Atomic
diffusion
;
HCP metals
;
First-principles calculations
刊名:Computational Materials Science
出版年:2017
4.
Molecular dynamics simulations of substitutional
diffusion
作者:
X.W. Zhou
;
xzhou@sandia.gov
;
R.E. Jones
;
J. Gruber
关键词:
Diffusion
;
Molecular dynamics
;
Semiconductor compound
刊名:Computational Materials Science
出版年:2017
5.
Highly choreographed
atomic
motion and mechanism of interface amorphization
作者:
Yiying Zhu
a
;
Guanglan Liao
a
;
;
Tielin Shi
a
;
Zirong Tang
a
;
Mo Li
b
;
mo.li@mse.gatech.edu
关键词:
Interface
diffusion
;
Amorphization
;
Metallic glass
;
Aluminum
;
Molecular dynamic simulation
刊名:Acta Materialia
出版年:2017
6.
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and
diffusion
作者:
Tam Mayeshiba
;
Henry Wu
;
Thomas Angsten
1
;
Amy Kaczmarowski
2
;
Zhewen Song
;
Glen Jenness
3
;
Wei Xie
1
;
Dane Morgan
;
ddmorgan@wisc.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Ab-initio
;
Defect
;
Diffusion
;
DFT
;
Atomic
;
Simulation
刊名:Computational Materials Science
出版年:2017
7.
Helium
diffusion
in pure hematite (α-Fe
2
O
3
) for thermochronometric applications: A theoretical multi-scale study
作者:
Hilal Balout
a
;
b
;
Jé
;
rô
;
me Roques
b
;
roques@ipno.in2p2.fr
;
Cé
;
cile Gautheron
a
;
Laurent Tassan-Got
b
;
Duval Mbongo-Djimbi
a
;
b
关键词:
Iron oxides
;
Hematite
;
Interstitial
diffusion
mechanism
;
DFT
;
DFT+U
;
Kinetic Monte Carlo (KMC)
;
Transition State Theory (TST)
;
Arrhenius law
刊名:Computational and Theoretical Chemistry
出版年:2017
8.
Computational investigation of interstitial neon
diffusion
in pure hematite
作者:
Hilal Balout
a
;
b
;
Jé
;
rô
;
me Roques
b
;
roques@ipno.in2p2.fr
;
Cé
;
cile Gautheron
a
;
Laurent Tassan-Got
b
关键词:
Iron oxides
;
Hematite
;
Magnetism
;
Interstitial
diffusion
mechanism
;
DFT+U
;
Kinetic Mont Carlo (KMC)
;
Transition state theory (TST)
;
Arrhenius law
刊名:Computational Materials Science
出版年:2017
9.
Effects of hydrogen and nitrogen on soot volume fraction, primary particle diameter and temperature in laminar ethylene/air
diffusion
flames
作者:
Zhiwei Sun
a
;
b
;
Bassam Dally
a
;
b
;
bassam.dally@adelaide.edu.au
;
Graham Nathan
a
;
b
;
Zeyad Alwahabi
b
;
c
关键词:
Soot volume fraction
;
Primary particle diameter
;
Temperature
;
Dilution effect
;
Hydrogen
;
Nitrogen
刊名:Combustion and Flame
出版年:2017
10.
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
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