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Elsevier电子期刊(76)
在“
Elsevier电子期刊
”中,
命中:
76
条,耗时:小于0.01 秒
在所有数据库中总计命中:
76
条
1.
Structural, lattice dynamics and thermodynamic properties of Sr
2
VO
4
from first principles
作者:
Xianggang Kong
a
;
You Yu
b
;
Chuanyu Zhang
c
;
Tao Gao
a
;
d
;
gaotao@scu.edu.cn
关键词:
Sr2VO4
;
DFT+U
;
DFPT
;
Phononic and thermal properties
刊名:Journal of Alloys and Compounds
出版年:2017
2.
First-principles calculations of sulphur isotope fractionation in MX
2
minerals, with M = Fe, Co, Ni and X
2
= AsS, SbS
作者:
Shanqi Liu
a
;
b
;
Yongbing Li
b
;
yongbingli@ucas.ac.cn" class="auth_mail" title="E-mail the corresponding author
;
Hujun Gong
c
;
Caiyun Chen
b
;
Jianming Liu
d
;
Yaolin Shi
b
关键词:
Sulpharsenides
;
Sulphantimonides
;
S isotope fractionation
;
First-principles
;
DFPT
刊名:Chemical Geology
出版年:2016
3.
Structural, electronic and optical properties of TcX
2
(X = S, Se, Te) from first principles calculations
作者:
Mahmud Abdulsalam
a
;
b
;
mahmudaaa@yahoo.co.uk" class="auth_mail" title="E-mail the corresponding author
;
Daniel Joubert
a
关键词:
DFT
;
Electronic properties
;
Optical properties
;
Phonon band structure
刊名:Computational Materials Science
出版年:2016
4.
Activity coefficient and solubility of yttrium in Fe-Y dilute solid solution
作者:
Xueyun GAO (高雪云)
;
Huiping REN (任慧平)
;
renhuiping@sina.com" class="auth_mail" title="E-mail the corresponding author
;
Haiyan WANG (王海燕)
;
Shuming CHEN (陈树明)
关键词:
density functional theory
;
activity coefficient
;
solubility
;
Fe-Y
;
rare earths
刊名:Journal of Rare Earths
出版年:2016
5.
Lattice vibrational behavior and thermodynamic properties of uranium disilicide USi
2
作者:
Jin-Wen Yang
;
tysywlxyjw@163.com" class="auth_mail" title="E-mail the corresponding author
;
Li An
关键词:
A. USi2
;
D. Lattice vibrational behavior
;
D. Thermodynamics
刊名:Solid State Communications
出版年:2016
6.
Electronic and thermal properties of germanene and stanene by first-principles calculations
作者:
S. Jomehpour Zaveh
;
M.R. Roknabadi
;
roknabad@um.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
T. Morshedloo
;
M. Modarresi
关键词:
Germanene
;
Stanene
;
Phonon softening
;
Specific heat
;
Spin&ndash
;
orbit interaction
刊名:Superlattices and Microstructures
出版年:2016
7.
Density functional perturbation theory calculations of vibrational and thermodynamic properties of Zn
1鈭?span style='font-style: italic'>x
Be
x
O alloys
作者:
Said Lakel
a
;
b
;
s.lakel@yahoo.fr" class="auth_mail" title="E-mail the corresponding author
;
Fatima Elhamra
a
;
K. Almi
b
;
H. Meradji
c
关键词:
Zn1&minus
;
xBexO
;
DFT
;
DFPT
;
Lattice dynamics
;
Thermodynamic properties
;
Debye temperature
;
Heat capacity
刊名:Materials Science in Semiconductor Processing
出版年:2015
8.
Pressure induced structural instability of FeV intermetallic compound with B2 ordering
作者:
Rui Wang
;
rcwang@cqu.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
rcwangcqu@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Shaofeng Wang
;
Xiaozhi Wu
;
Jiali Yang
关键词:
Structural instability
;
Phonon
;
FeV intermetallic
;
First-principles calculations
刊名:Journal of Alloys and Compounds
出版年:2015
9.
Ab initio systematic study of chirality effects on phonon spectra, mechanical and thermal properties of narrow single walled carbon nanotubes
作者:
H. Tashakori
;
B. Khoshnevisan
;
F. Kanjuri
关键词:
DFPT
calculation
;
Chirality
;
Phonon DOS
;
Young modulus
;
RBM
;
Poisson ratio
刊名:Computational Materials Science
出版年:15 February, 2014
10.
On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and
DFPT
作者:
Souraya
;
Goumri-Said
a
;
;
Souraya.Goumri-Said@kaust.edu.sa
;
Nawel
;
Kanoun-Bouayed
b
;
Ali H.
;
Reshak
c
;
;
d
;
Mohammed Benali
;
Kanoun
a
关键词:
DFT and
DFPT
methods
;
Optical and electronic properties
;
Elastic constants
;
Phonons
;
Thermodynamic properties
刊名:Computational Materials Science
出版年:2012
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