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科研机构
金属研究所 [142]
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期刊论文 [142]
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STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS
期刊论文
MATERIALI IN TEHNOLOGIJE, 2022, 卷号: 56, 期号: 2, 页码: 149-157
作者:
Liu, Jide
;
Wang, Xue
;
Du, Xaoming
;
Xie, Ming
;
Li, Jinguo
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2022/07/01
AgNi10 alloy
ab initio calculations
elastic anisotropy
thermodynamic properties
Coexistence of intrinsic piezoelectricity and ferromagnetism induced by small biaxial strain in septuple-atomic-layer VSi2P4
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 48, 页码: 28359-28364
作者:
Guo, San-Dong
;
Mu, Wen-Qi
;
Zhu, Yu-Tong
;
Chen, Xing-Qiu
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2021/03/15
Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 149, 页码: 143-152
作者:
Wang, HT
;
Han, EH
;
Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2018/06/05
Stress-corrosion Cracking
Generalized-gradient Approximation
Pwr Primary Water
Crevice Corrosion
Oxide-films
Dissociative Adsorption
Electrochemical Noise
Pressurized-water
Aqueous-solutions
Pure Water
Half-Metallicity in Co-Doped WSe2 Nanoribbons
期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
作者:
Xu, Runzhang
;
Liu, Bilu
;
Zou, Xiaolong
;
Cheng, Hui-Ming
;
Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
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  |  
浏览/下载:22/0
  |  
提交时间:2018/01/10
Half-metal
Transition-metal Dichalcogenides
Doping Spintronics
Density Functional Theory Calculations
Adsorption of Oxygen on Low-Index Surfaces of the TiAl3 Alloy
期刊论文
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2016, 卷号: 123, 期号: 6, 页码: 991-1007
作者:
Latyshev, A. M.
;
Bakulin, A. V.
;
Kulkova, S. E.
;
Hu, Q. M.
;
Yang, R.
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  |  
浏览/下载:9/0
  |  
提交时间:2021/02/02
Surface Structural Reconstruction for Optical Response in Iodine-Modified TiO2 Photocatalyst System
期刊论文
Journal of Physical Chemistry C, 2014, 卷号: 118, 期号: 25, 页码: 13726-13732
L. J. Zhang
;
J. Zhou
;
J. Li
;
G. Liu
;
X. Lin
;
B. H. Mao
;
R. D. Liu
;
S. Zhang
;
J. Q. Wang
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2015/01/14
visible-light photocatalysis
generalized gradient approximation
total-energy calculations
wave basis-set
doped tio2
titanium-dioxide
absorption
anatase
oxide
nanoparticles
Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations
期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
Y. H. Zhang
;
J. M. Wang
;
B. Liu
;
J. Y. Wang
;
H. B. Zhang
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2015/01/14
generalized gradient approximation
transition-metal carbides
minimum
energy paths
elastic band method
saddle-points
diffusion
dynamics
carbon
pseudopotentials
irradiation
Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations
期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2013, 卷号: 7, 期号: 7-8, 页码: 611-617
X. M. Du
;
P. Ma
;
E. D. Wu
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2013/12/24
ScMn2 alloy
Hydride
Electronic structure
First-principles
calculations
generalized gradient approximation
hydrogen absorbing properties
brillouin-zone integrations
phase
storage
ni
The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization
期刊论文
Aip Advances, 2012, 卷号: 2, 期号: 3
N. Li
;
K. L. Yao
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2013/02/05
generalized gradient approximation
visible-light
photocatalytic
activity
codoped srtio3
absorption
nitrogen
water
metal
Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature
期刊论文
Journal of Physics and Chemistry of Solids, 2012, 卷号: 73, 期号: 8, 页码: 992-998
X. W. Sun
;
X. R. Chen
;
J. Zhu
;
Q. F. Chen
;
L. C. Cai
;
F. Q. Jing
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2013/02/05
Inorganic compounds
ab initio calculations
High pressure
Thermodynamic properties
molecular-dynamics simulation
density-functional theory
equation-of-state
alkali-halides
thermodynamic properties
elevated-temperatures
thermal expansivity
bulk modulus
ionic solids
nacl
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