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Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2024, 卷号: 597, 页码: 11
Authors:  Fan, Xinyue;  Jin, Shuo;  Hao, Jiannan;  Sun, Lu;  Li, Xiao-Chun;  Liang, Linyun;  Lu, Guang-Hong
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Molecular dynamics  Kinetic Monte Carlo  Capture efficiency  Dislocation  Tungsten  
Application insights of environmental catalysts: Synergistic effects of cellulose-based porogens and catalytic metal sites in toluene catalytic oxidation 期刊论文
FUEL, 2024, 卷号: 367, 页码: 13
Authors:  Zhang CH(张晨航);  Liang, Wenjun;  Dou, Baojuan;  Zhu, Yuxue;  Yan, Ningna;  Zhang, Yue;  Salleh, Sazlina;  Bin F(宾峰)
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Volatile organic compounds  Catalytic oxidation  Hierarchical pore structure  Bacterial cellulose  Environmentally friendly catalysts  
多主元合金缺陷动力学耦合化学短程序的原子模拟 学位论文
博士论文，北京: 中国科学院大学, 2024
Authors:  戴仕诚
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多主元合金  位错形核  扩散  化学短程序  分子动力学  
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
Authors:  Shi, Tan;  Liu, Wenlong;  Zhang, Chen;  Lyu, Sixin;  Sun, Zhipeng;  Peng, Qing;  Li, Yuanming;  Meng, Fanqiang;  Tang, Chuanbao;  Lu, Chenyang
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Damping separation of finite open systems in gravity-related experiments in the free molecular flow regime 期刊论文
PHYSICAL REVIEW D, 2024, 卷号: 109, 期号: 8, 页码: 16
Authors:  Teng, HouQiang;  Dong, JiaQi;  Wang, Yisen;  Huang, Liang;  Xu P(徐鹏)
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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte 期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14
Authors:  Qi, Changlin;  Zhou, Yuwei;  Yuan XZ(袁晓泽);  Peng Q(彭庆);  Yang, Yong;  Li, Yongwang;  Wen, Xiaodong
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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
Authors:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)
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Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation  
Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations 期刊论文
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2024, 卷号: 28, 页码: 2086-2097
Authors:  Huang, Hai;  Peng Q(彭庆);  Tang, Xiaobin
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Hydrogen embrittlement  Ni/graphene interface  Diffusion  Trapping  Permeation resistance  Atomistic simulations  
Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation 期刊论文
INTERNATIONAL JOURNAL OF PLASTICITY, 2023, 卷号: 171, 页码: 15
Authors:  Zhou, Yundi;  Shi, Tan;  Li, Jing;  Wu, Lu;  Peng Q(彭庆);  Lu, Chenyang
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High-entropy alloys  Short-range order  Molecular dynamics  Kinetic Monte Carlo  Irradiation damage  
Improved Quantum-Classical Treatment of N2-N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 卷号: 19, 期号: 23, 页码: 8557-8571
Authors:  Hong QZ(洪启臻);  Storchi, Loriano;  Sun QH(孙泉华);  Bartolomei, Massimiliano;  Pirani, Fernando;  Coletti, Cecilia
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