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科研机构
力学研究所 [14]
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期刊论文 [14]
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2024 [3]
2023 [1]
2022 [2]
2021 [1]
2019 [1]
2013 [1]
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力学 [2]
固体力学 [1]
固体力学::复合材料... [1]
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专题:力学研究所
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An investigation of self-interstitial diffusion in
α
-zirconium by an on-the-fly machine learning force field
期刊论文
AIP ADVANCES, 2024, 卷号: 14, 期号: 5, 页码: 7
作者:
Shi, Tan
;
Liu, Wenlong
;
Zhang, Chen
;
Lyu, Sixin
;
Sun, Zhipeng
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/06/17
Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li
10
GeP
2
S
12
Solid Electrolyte
期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14
作者:
Qi, Changlin
;
Zhou, Yuwei
;
Yuan XZ(袁晓泽)
;
Peng Q(彭庆)
;
Yang, Yong
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/05/27
Li10GeP2S12 solid electrolyte
first-principles calculation
Ewald-summation-based electrostatic energy
machine learning- and active-learning-based LAsou method
ab initio molecular dynamics
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Mechanisms of the improved stiffness of flexible polymers under impact loading
期刊论文
NANOTECHNOLOGY REVIEWS, 2022, 卷号: 11, 期号: 1, 页码: 3281-3291
作者:
Chen,Fengxiao
;
Fan,Jitang
;
Hui,David
;
Wang C(王超)
;
Yuan FP(袁福平)
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2023/02/03
soft segment
flexible polymer
stiffness
strain rate
molecular dynamics
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients
期刊论文
MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 27
作者:
Hong, Qizhen
;
Bartolomei, Massimiliano
;
Coletti, Cecilia
;
Lombardi, Andrea
;
Sun, Quanhua
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2022/03/05
vibrational energy transfer
inelastic scattering
potential energy surface
rate coefficients database
quantum-classical nuclear dynamics
quasi-classical trajectories
Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics
期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 466, 页码: 772-779
作者:
Zhong J
;
Li X
;
欧阳文泽
;
Tian Y
收藏
  |  
浏览/下载:46/0
  |  
提交时间:2019/04/11
ab-initio molecular dynamics
Barium dimethyl-naphthalene-sulfonate
The Al3Mg (001) surface
Dynamic decomposition
Design-of-experiment
Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene
期刊论文
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2013, 卷号: 61, 期号: 6, 页码: 1421-1432
作者:
Wu JT(吴江涛)
;
Wei YJ(魏宇杰)
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2013/03/06
Polycrystalline graphene
Grain misorientation
Grain boundary rotation
Disclination
Density functional theory calculation
Silicon nanowire reinforced by single-walled carbon nanotube and its applications to anti-pulverization electrode in lithium ion battery
期刊论文
Composites Part B-Engineering, 2012, 卷号: 43, 期号: 1, 页码: 76-82
作者:
Zang JL(臧金良)
;
Zhao YP(赵亚溥)
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/12/04
molecular-dynamics
simulations
fracture
modulus
anodes
gold
nano-structures
lithium ion battery
fragmentation
computational modeling
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