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科研机构
金属研究所 [27]
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期刊论文 [27]
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Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite
期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333
作者:
Zhang, Siyan
;
Liu, Mei
;
Luo, Yixiu
;
Sun, Luchao
;
Wang, Jiemin
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2022/09/16
Ab Initio molecular dynamics (AIMD)
Si-doped h-BN
Ceramic matrix composites (CMCs)
Interphase
Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 45, 页码: 92-97
作者:
Zhang, Haijun
;
Li, Chenhui
;
Djemia, Philippe
;
Yang, Rui
;
Hu, Qingmiao
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/02/02
Elastic constant
First-principle
Molecular dynamics
Vibration
Aluminum
Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 45, 页码: 92-97
作者:
Zhang, Haijun
;
Li, Chenhui
;
Djemia, Philippe
;
Yang, Rui
;
Hu, Qingmiao
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2021/02/02
Elastic constant
First-principle
Molecular dynamics
Vibration
Aluminum
Computational design of flexible electrides with nontrivial band topology
期刊论文
PHYSICAL REVIEW MATERIALS, 2019, 卷号: 3, 期号: 2, 页码: 15
作者:
Zhu, Sheng-Cai
;
Wang, Lei
;
Qu, Jing-Yu
;
Wang, Jun-Jie
;
Frolov, Timofey
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2021/02/02
Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides
期刊论文
ACTA MATERIALIA, 2018, 卷号: 149, 页码: 274-284
作者:
Hu, XB
;
Niu, HY
;
Ma, XL
;
Oganov, AR
;
Fisher, CAJ
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2018/06/05
Crystal-structure Prediction
Total-energy Calculations
Nickel-base Superalloys
Ni-based Superalloy
X-ray Spectroscopy
Wave Basis-set
Probe Tomography
Polycrystalline Superalloy
Grain-boundary
Resolution
History-independent cyclic response of nanotwinned metals
期刊论文
NATURE PUBLISHING GROUP, 2017, 卷号: 551, 期号: 7679, 页码: 214-+
作者:
Pan, Qingsong
;
Zhou, Haofei
;
Lu, Qiuhong
;
Gao, Huajian
;
Lu, Lei
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2018/01/10
Stable compositions and structures in the Na-Bi system
期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 10, 页码: 6933-6947
X. Y.
;
Li Cheng, R. H.
;
Li, D. Z.
;
Li, Y. Y.
;
Chen, X. Q.
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  |  
浏览/下载:33/0
  |  
提交时间:2015/05/08
crystal-structure prediction
high-pressure
1st principles
energy
landscape
electron localization
phase-transition
single-crystal
dense sodium
100 gpa
lithium
BaC: a thermodynamically stable layered superconductor
期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 38, 页码: 20780-20784
D. H. Wang
;
H. Y. Zhou
;
C. H. Hu
;
A. R. Oganov
;
Y. Zhong
;
G. H. Rao
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2015/01/14
crystal-structure prediction
intercalation compounds
electronic-properties
graphite
pressure
barium
sodium
diamond
Variable-composition structural optimization and experimental verification of MnB3 and MnB4
期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 30, 页码: 15866-15873
H. Y. Niu
;
X. Q. Chen
;
W. J. Ren
;
Q. Zhu
;
A. R. Oganov
;
D. Z. Li
;
Y. Y. Li
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2015/01/14
crystal-structure prediction
superhard rhenium diboride
total-energy
calculations
wave basis-set
tungsten tetraboride
metal borides
1st-principles
search
boron
principles
Computational materials discovery: the case of the W-B system
期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
X. Y. Cheng
;
X. Q. Chen
;
D. Z. Li
;
Y. Y. Li
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2014/04/18
computational materials discovery
crystal structure
tungsten borides
phase stabilities
mechanical properties
density functional theory
variable-compositional evolutionary search
crystal-structure prediction
initio molecular-dynamics
total-energy
calculations
transition-metal borides
augmented-wave method
tungsten
tetraboride
mechanical-properties
superhard materials
solid-solutions
single-crystal
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