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An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 175, 页码: 204-211
Authors:  Sun, Haoran;  Ding, Zhigang;  Sun, Hao;  Zhou, Junjun;  Ren, Ji-Chang;  Hu, Qingmiao;  Liu, Wei
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Multi-principal element alloys  Stacking fault energy  Density functional theory  High-throughput calculation  
First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70
Authors:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
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First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation 期刊论文
ARABIAN JOURNAL OF CHEMISTRY, 2023, 卷号: 16, 期号: 11, 页码: 13
Authors:  Riaz, Muhammad;  Jan, Faheem;  Khan, Azim;  Ullah, A.;  Haq, Hameed.;  AlAsmari, Abdullah F.;  Alharbi, Metab;  Alasmari, Fawaz;  MominKhan
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Schiff bases  Synthesis  Antioxidant activities  DFT Calculations  Spectroscopic properties  
Evidence for an Interface of Hybrid Cocatalysts Favoring Photocatalytic Hydrogen Evolution Kinetics 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2023, 页码: 10
Authors:  Xie, Yingpeng;  Chang, Junhua;  Zheng, Peng;  Zhang, Lili;  Xie, Tengfeng;  Jiang, Renzheng;  Zhang, Zhanguo;  Yang, Yongqiang;  Zou, Mengke;  Yin, Lichang;  Zhen, Chao;  Han, Fei;  Ba, Kaikai;  Xu, Guangwen
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photocatalytic  hybrid cocatalysts  interfaces  hydrogen evolution  kinetics  
Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O 期刊论文
PHYSICAL REVIEW B, 2023, 卷号: 108, 期号: 16, 页码: 6
Authors:  Liu, Jiaxi;  Yu, Tianye;  Li, Jiangxu;  Wang, Jiantao;  Lai, Junwen;  Sun, Yan;  Chen, Xing-Qiu;  Liu, Peitao
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Bifunctional Oxygen Electrocatalyst of Co4N and Nitrogen-Doped Carbon Nanowalls/Diamond for High-Performance Flexible Zinc-Air Batteries 期刊论文
ADVANCED ENERGY MATERIALS, 2023, 页码: 12
Authors:  Zhang, Chuyan;  Huang, Nan;  Zhai, Zhaofeng;  Liu, Lusheng;  Chen, Bin;  Yang, Bing;  Jiang, Xin;  Yang, Nianjun
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carbon nanowalls/diamond  Co4N nanoparticles  flexible Zinc-air batteries  oxygen evolution reaction  oxygen reduction reaction  
High-Density Coordinatively Unsaturated Zn Catalyst for Efficient Alkane Dehydrogenation 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, 卷号: 145, 期号: 38, 页码: 20936-20942
Authors:  Wang, Linlin;  Wang, Hui;  Cheng, Renfei;  Wang, Maolin;  Cai, Xiangbin;  Ren, Pengju;  Xiao, Dequan;  Wang, Ning;  Wen, Xiao-Dong;  Diao, Jiangyong;  Wang, Xiaohui;  Ma, Ding;  Liu, Hongyang
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Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion 期刊论文
CHEMICAL PHYSICS LETTERS, 2023, 卷号: 826, 页码: 6
Authors:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun;  Li, Xi;  Ren, Wei
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Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field  
Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements 期刊论文
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2023, 卷号: 26, 页码: 7107-7115
Authors:  Chen, You;  Hou, Qingfeng;  Wang, Haitao;  Han, En-Hou;  Gao, Mingyang;  Qiao, Zhiwei
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Ferrous alloys  Corrosion  First-principles calculations  High-throughput  
Real-space and reciprocal-space topology in the Eu(Ga1-xAlx)4 square net system 期刊论文
PHYSICAL REVIEW B, 2023, 卷号: 108, 期号: 6, 页码: 10
Authors:  Moya, Jaime M.;  Huang, Jianwei;  Lei, Shiming;  Allen, Kevin;  Gao, Yuxiang;  Sun, Yan;  Yi, Ming;  Morosan, E.
Favorite  |  View/Download：4/0  |  Submit date：2024/01/08