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The effect of carbon vacancy on the properties of ZrC by MEAM potentials 期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2024, 卷号: 85, 页码: 7
Authors:  Ouyang, Yifang;  Xiong, Meiling;  Lin, Kuixin;  Zhou, Yulu;  Chen, Hongmei;  Tao, Xiaoma;  Peng Q(彭庆);  Du, Yong
Favorite  |  View/Download：3/0  |  Submit date：2024/05/27
Zr-C system  MEAM potential  Physical properties  
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
Favorite  |  View/Download：8/0  |  Submit date：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  
Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne 期刊论文
NANOMATERIALS, 2024, 卷号: 14, 期号: 6, 页码: 15
Authors:  Peng Q(彭庆);  Huang, Zeyu;  Chen, Gen;  Zhang, Yuqiang;  Zhang, Xiaofan;  Chen, XiaoJia;  Hu, Zhongwei
Favorite  |  View/Download：6/0  |  Submit date：2024/05/14
8-16-4 graphyne  mechanical properties  molecular dynamics  vacancy defect  microcrack  
Insights into scratching force in axial ultrasonic vibration-assisted single grain scratching 期刊论文
JOURNAL OF MANUFACTURING PROCESSES, 2024, 卷号: 112, 页码: 150-160
Authors:  Zhang, Yuqiang;  Hu, Zhongwei;  Chen, Yue;  Yu, Yiqing;  Jin, Jianfeng;  Peng Q(彭庆);  Xu, Xipeng
Favorite  |  View/Download：31/0  |  Submit date：2024/04/02
Axial ultrasonic vibration  Scratching  Scratching force  Molecular dynamics  Periodic fluctuation  
Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 231, 页码: 12
Authors:  Xie, Lu;  Wu, Guangda;  Liaw, Peter K.;  Wang, Wenrui;  Li, Dongyue;  Peng Q(彭庆);  Zhang, Jie;  Zhang, Yong
Favorite  |  View/Download：123/0  |  Submit date：2023/12/11
High-entropy alloy  Temperature gradient  Stress distribution  Cooling rate  
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)
Favorite  |  View/Download：59/0  |  Submit date：2024/02/05
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
Favorite  |  View/Download：47/0  |  Submit date：2024/02/19
Hydrogen embrittlement  Ni/graphene interface  Diffusion  Trapping  Permeation resistance  Atomistic simulations