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金属研究所 [6]
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期刊论文 [12]
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2021 [12]
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Structural stability and mechanical properties of B2 ordered refractory AlNbTiVZr high entropy alloys
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 886, 页码: 8
作者:
Qiu, Shi
;
Chen, Shu-Ming
;
Naihua, Naihua
;
Zhou, Jian
;
Hu, Qing-Miao
收藏
  |  
浏览/下载:55/0
  |  
提交时间:2021/11/22
Local chemical ordering
High entropy alloy
First-principles calculations
Mechanical properties
Structural stability and mechanical properties of B2 ordered refractory AlNbTiVZr high entropy alloys
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 886, 页码: 8
作者:
Qiu, Shi
;
Chen, Shu-Ming
;
Naihua, Naihua
;
Zhou, Jian
;
Hu, Qing-Miao
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2021/11/22
Local chemical ordering
High entropy alloy
First-principles calculations
Mechanical properties
Coherent and incoherent effects of nanopores on thermal conductance in silicene
期刊论文
International Journal of Thermal Sciences, 2021, 卷号: 167
作者:
Cui, Liu
;
Wei, Gaosheng
;
Li, Zhao
;
Ma, Jingjian
;
Du, Xiaoze
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/06/03
Calculations
Coherent scattering
Heat conduction
Metamaterials
Molecular dynamics
Nanopores
Phonons
Silicene
Thermal conductivity
% reductions
Artificial periodicity
First principles
Nanomesh
New approaches
Optical phonons
Phonon bandgap
Silicene
Thermal
Thermal conductance
Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study
期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 7, 页码: 6893-6902
作者:
Ali, Sajjad
;
Iqbal, Rashid
;
Khan, Azim
;
Rehman, Shafiq Ur
;
Haneef, Muhammad
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  |  
浏览/下载:65/0
  |  
提交时间:2021/10/15
single-atom catalysts
doped and defective carbon
CO2 hydrogenation
formic acid
density functional theory
Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study
期刊论文
MOLECULAR CATALYSIS, 2021, 卷号: 511, 页码: 9
作者:
Ali, Sajjad
;
Haneef, Muhammad
;
Akbar, Jehan
;
Ullah, Izaz
;
Ullah, Sami
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2021/11/22
Defects
hexagonal boron nitride
single Au catalyst
acetylene hydrochlorination
DFT
The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study
期刊论文
DALTON TRANSACTIONS, 2021, 页码: 9
作者:
Yin, Wen-Jin
;
Liu, Yu
;
Wen, Bo
;
Li, Xi-Bo
;
Chai, Yi-Feng
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  |  
浏览/下载:25/0
  |  
提交时间:2021/10/15
Effects of pressure on the generalized stacking fault energy and twinning propensity of face-centered cubic metals
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 866, 页码: 12
作者:
Yan, J. X.
;
Zhang, Z. J.
;
Yu, H.
;
Li, K. Q.
;
Hu, Q. M.
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  |  
浏览/下载:30/0
  |  
提交时间:2021/10/15
Molecular dynamics simulations
First-principles calculations
High-pressure
High entropy alloy
Twinning
Phase transitions
Grain boundary phase transformation in a CrCoNi complex concentrated alloy
期刊论文
ACTA MATERIALIA, 2021, 卷号: 209, 页码: 13
作者:
Cao FH(曹富华)
;
Chen Y(陈艳)
;
Zhao, Shiteng
;
Ma E(马恩)
;
Dai LH(戴兰宏)
收藏
  |  
浏览/下载:50/0
  |  
提交时间:2021/05/31
Grain boundary
Structural transformation
Medium-entropy alloy
Local chemical order
Diffusion
Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 卷号: 33
作者:
Lv, Yang-Yang
;
Zhou, Yonghui
;
Xu, Lu
;
Luo, Yecheng
;
Zhang, Yan-Yan
收藏
  |  
浏览/下载:78/0
  |  
提交时间:2021/04/26
non-hydrostatic effect
high throughput first-principles calculations
Raman spectra
transport properties
BiCuXO single crystals
Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement
期刊论文
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 2021, 卷号: 165, 页码: -
作者:
Cui, Liu
;
Wei, Gaosheng
;
Li, Zhao
;
Du, Xiaoze
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2021/03/12
Calculations
Graphene
Heat conduction
Molecular dynamics
Phonons
Thermal insulation
First-principles calculation
Insulation applications
Molecular dynamics simulations
Optical phonon modes
Phonon confinement
Phonon dispersions
Phonon localization
Reduction of thermal conductivity
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