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金属研究所 [8]
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期刊论文 [31]
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2018 [31]
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First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 524-533
作者:
Zhu, JL
;
Cao, S
;
Wang, YZ
;
Yang, R
;
Hu, QM
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浏览/下载:216/0
  |  
提交时间:2018/12/25
Titanium alloys
Phase transformation
Variant selection
First-principles calculation
Atomistic simulation study on the shear behavior of Ag/MgO interface
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 116-128
作者:
Fu X Q
;
Liang LH(梁立红)
;
Wei YG(魏悦广)
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  |  
浏览/下载:68/0
  |  
提交时间:2018/12/12
Metal/oxide interface
Interface stress
Interface shear displacement
Misfit dislocation
Atomistic simulation
First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 524-533
作者:
Zhu, Jia-Lin
;
Cao, Shuo
;
Wang, Yunzhi
;
Yang, Rui
;
Hu, Qing-Miao
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  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
Titanium alloys
Phase transformation
Variant selection
First-principles calculation
Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 卷号: 32, 期号: 14
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/11/15
First-principles
bandgap tailoring
absorption spectra
dielectric constant
hexagonal silicon nitride
Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation
期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 5, 页码: 4694-4704
作者:
Lian, Z
;
Ali, S
;
Liu, TF
;
Si, CW
;
Li, B
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  |  
浏览/下载:18/0
  |  
提交时间:2018/12/25
propane dehydrogenation
kinetic Monte Carlo
density functional theory
platinum catalyst
coke
Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation
期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 5, 页码: 4694-4704
作者:
Lian, Zan
;
Ali, Sajjad
;
Liu, TianFu
;
Si, Chaowei
;
Li, Bo
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  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
propane dehydrogenation
kinetic Monte Carlo
density functional theory
platinum catalyst
coke
Atomic-Scale Insight into Structure and Interface of Al2Y Phase in an Mg-Al-Y Alloy
期刊论文
ADVANCED ENGINEERING MATERIALS, 2018, 卷号: 20, 期号: 4, 页码: -
作者:
Peng, ZZ
;
Shao, XH
;
Guo, XW
;
Wang, J
;
Wang, YJ
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  |  
浏览/下载:26/0
  |  
提交时间:2018/06/05
Magnesium Alloys
Crystal-structure
System
Microstructure
Transformation
Gd
Atomic-Scale Insight into Structure and Interface of Al2Y Phase in an Mg-Al-Y Alloy
期刊论文
ADVANCED ENGINEERING MATERIALS, 2018, 卷号: 20, 期号: 4
作者:
Peng, Z. Z.
;
Shao, X. H.
;
Guo, X. W.
;
Wang, J.
;
Wang, Y. J.
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  |  
浏览/下载:23/0
  |  
提交时间:2019/11/15
Al2Y phase
first-principle simulation
interface
magnesium alloys
scanning transmission electron microscopy
Atomic-scale insight into structure and interface of Al2Y phase in an Mg-Al-Y alloy
期刊论文
Advanced Engineering Materials, 2018, 卷号: 20, 期号: 4
作者:
Peng, Z. Z.
;
Shao, X. H.
;
Guo, X. W.
;
Wang, J.
;
Wang, Y. J.
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  |  
浏览/下载:25/0
  |  
提交时间:2020/11/14
Aluminum alloys
Aspect ratio
Atoms
Binary alloys
Density functional theory
Grain boundaries
High resolution transmission electron microscopy
Interfaces (materials)
Magnesium alloys
Magnesium metallography
Scanning electron microscopy
Ternary alloys
Transmissions
Yttrium metallography
Al2Y phase
Atomic scale
Atomic scale structures
First principle simulation
First-principles simulations
Large aspect ratio
Lattice misfits
Scanning transmission electron microscopy
Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP Advances, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2020/11/14
Electronic structure
Energy gap
Germanium compounds
Microelectronics
Silicon nitride
Charge difference
First-principles simulations
Formation energies
Generalized gradient approximations
Indirect band gap
Micro-electronic devices
Mulliken populations
Perdew-burke-ernzerhof
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