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First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems
期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
作者:
Liu, Mingfeng
;
Wang, Lei
;
Wang, Jiantao
;
Zhu, Heyu
;
Ma, Hui
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2022/09/16
First-principles calculations
Variable-composition evolutionary structure search
Pd-Nb binary system
Intermetallics
Electronic structures
Elastic properties
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
Natural sulvanite Cu3MX4 (M = Nb, Ta; X = S, Se): Promising visible-light photocatalysts for water splitting
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 165, 页码: 137-143
作者:
Li, Yuanyuan
;
Wu, Meijun
;
Zhang, Tao
;
Qi, Xueqiang
;
Ming, Gang
收藏
  |  
浏览/下载:122/0
  |  
提交时间:2019/06/24
Natural sulvanite Cu3MX4
Visible light
Photo-catalyst
Water splitting
Deformation parameter
Mobility
Natural sulvanite Cu3MX4 (M=Nb, Ta; X=S, Se): Promising visible-light photocatalysts for water splitting
期刊论文
Computational Materials Science, 2019, 卷号: 165, 页码: 137-143
作者:
Li, Yuanyuan
;
Wu, Meijun
;
Zhang, Tao
;
Qi, Xueqiang
;
Ming, Gang
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  |  
浏览/下载:0/0
  |  
提交时间:2020/02/18
Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies
期刊论文
CERAMICS INTERNATIONAL, 2018, 卷号: 44, 期号: 2, 页码: 2065-2073
作者:
Meng, Fancheng
;
Liu, Yahui
;
Wang, Lina
;
Chen, Desheng
;
Zhao, Hongxin
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2018/01/19
Na2tio3
First-principles Calculation
Vibrational Spectra
Thermodynamic Properties
The phonon confinement effect in two- dimensional nanocrystals of black phosphorus with anisotropic phonon dispersions
期刊论文
Nanoscale, 2018, 卷号: 10, 期号: 8, 页码: 8704-8711
作者:
Tong Lin
;
Xin Cong
;
Miao-Ling Lin
;
Xue-Lu Liu
;
Ping-Heng Tan
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/11/12
Evolution of crystal structures and electronic properties for TiS2 at high pressure
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 757, 页码: 448-454
作者:
Shen, BJ
;
Tian, J
;
Zou, YG
;
Wang, XY
;
Zhou, D
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/09/24
Phase transition
Crystal structures
Electronic properties
High pressure
Commensurate lattice constant dependent thermal conductivity of misoriented bilayer graphene
期刊论文
CARBON, 2018, 卷号: 138, 页码: 451-457
作者:
Neupane, Mahesh R.
;
Li, Chenyang
;
Debnath, Bishwajit
;
Tan, Xiaojian
;
Su, Shanshan
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2018/12/04
Few-layer Graphene
Molecular-dynamics
Phonon-dispersion
Raman-scattering
Simulations
Rotations
Transport
Metals
Sheets
Commensurate lattice constant dependent thermal conductivity of misoriented bilayer graphene
期刊论文
CARBON, 2018, 卷号: 138, 页码: 451-457
作者:
Neupane, Mahesh R.
;
Li, Chenyang
;
Debnath, Bishwajit
;
Tan, Xiaojian
;
Su, Shanshan
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2018/12/04
Few-layer Graphene
Molecular-dynamics
Phonon-dispersion
Raman-scattering
Simulations
Rotations
Transport
Metals
Sheets
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods
期刊论文
ELSEVIER SCIENCE SA, 2017, 卷号: 726, 页码: 173-178
作者:
Ma, Huannan
;
Mi, Guofa
;
Cheng, Xiyue
;
Liu, Chen
;
Li, Dianzhong
收藏
  |  
浏览/下载:220/0
  |  
提交时间:2018/01/10
Layered Rare Earth Borocarbide
Electronic Structure
Ideal Strength
First-principle Calculations
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