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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
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  |  
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)
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  |  
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
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  |  
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)
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  |  
浏览/下载:17/0
  |  
提交时间:2023/02/03
soft segment
flexible polymer
stiffness
strain rate
molecular dynamics
An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
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  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
Fe-Pb system
Force -matching method
EAM potential
Corrosion
Liquid properties
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
Towards fully ab initio simulation of atmospheric aerosol nucleation
期刊论文
NATURE COMMUNICATIONS, 2022, 卷号: 13
作者:
Jiang, Shuai
;
Liu, Yi-Rong
;
Huang, Teng
;
Feng, Ya-Juan
;
Wang, Chun-Yu
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  |  
浏览/下载:24/0
  |  
提交时间:2022/12/23
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:37/0
  |  
提交时间:2022/09/16
Ab Initio molecular dynamics (AIMD)
Si-doped h-BN
Ceramic matrix composites (CMCs)
Interphase
Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene
期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 4, 页码: 2183-2187
作者:
Kong, Lingyi
;
Chen, Zhe
;
Cai, Qinghai
;
Yin, Lichang
;
Zhao, Jingxiang
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  |  
浏览/下载:26/0
  |  
提交时间:2022/07/14
CO reduction
Electrocatalysis
Multi-carbon products
Density functional theory
2D black phosphorene
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