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Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications 期刊论文
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2025, 卷号: 190, 页码: 11
作者:  Rahman, Attaur;  Abid, Aqsa;  Haneef, Muhammad;  Amin, Bin;  Elmasry, Yasser
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Double perovskite halide oxides  Optoelectronic  Photocatalytic applications  Density functional theory  Mechanical properties  Direct band gap  
Growth mechanism and product formation of Micro-arc oxide film layers on aluminum matrix composites: An analytical experimental and computational simulation study 期刊论文
APPLIED SURFACE SCIENCE, 2025, 卷号: 684, 页码: 12
作者:  Ma, Guofeng;  Li, Zhanpeng;  Zhao, Xiaorong;  Wang, Ziyao;  Sun, Shineng;  Yang, Yanhong;  Sun, Yuan;  Wang, Shiyang;  Ren, Shengtao;  Kou, Ronghui
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Micro-arc oxidation  Density functional theory  Growth mechanism  17% SiCp/ 2009 AMC  
Effects of Y solutes on the activation of the {1121}(1126) deformation twinning in MgY solid solution alloys 期刊论文
ACTA MATERIALIA, 2025, 卷号: 285, 页码: 17
作者:  Xiao, Jianwei;  Gao, Junjie;  Li, Songwei;  Wang, Rui;  Deng, Chuang;  Zhu, Yuntian;  Wu, Zhaoxuan
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Mg rare earth alloys  Deformation twinning  Nucleation mechanism  Density-functional theory calculations  
Revisiting the origin of the superior performance of defective zirconium oxide catalysts in propane dehydrogenation: Double-edged oxygen vacancy 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2025, 卷号: 68, 页码: 272-281
作者:  Tang, Yuqing;  Chen, Yanjun;  Abid, Aqsa;  Meng, Zichun;  Sun, Xiaoying;  Li, Bo;  Zhao, Zhen
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Propane dehydrogenation  Zirconium oxide  Oxygen vacancy  Density functional theory  Microkinetic  
Revisiting the origin of the superior performance of defective zirconium oxide catalysts in propane dehydrogenation: Double-edged oxygen vacancy 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2025, 卷号: 68, 页码: 272-281
作者:  Tang, Yuqing;  Chen, Yanjun;  Abid, Aqsa;  Meng, Zichun;  Sun, Xiaoying;  Li, Bo;  Zhao, Zhen
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Propane dehydrogenation  Zirconium oxide  Oxygen vacancy  Density functional theory  Microkinetic  
Precipitate characteristic of modified CLF-1 steel during thermal aging at 650 °C 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2024, 卷号: 40, 页码: 6
作者:  Yang, Dongtian;  Xing, Chenzhi;  Yang, Guoping;  Liao, Hongbin;  Wang, Xiaoyu;  Cao, Shuo;  Xiong, Liangyin;  Liu, Shi
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Nuclear materials  Thermal aging  Crystal structure  Interfacial free energy  Density Functional Theory  
Exploring the impact of Al alloying on microstructure and hot nitric acid corrosion resistance of Ti-xAl (x=0, 1, 2, 3, 4, 5) alloys 期刊论文
CORROSION SCIENCE, 2024, 卷号: 232, 页码: 12
作者:  Liu, C. C.;  Zhang, L. M.;  Liu, Z.;  Ma, A. L.;  Liu, Z. X.;  Zheng, Y. G.
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Al alloying  Titanium alloy  Spent fuel reprocessing  Density functional theory  Microstructure  Electrochemical behavior  
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
作者:  Sun, Haoran;  Ding, Zhigang;  Sun, Hao;  Zhou, Junjun;  Ren, Ji-Chang;  Hu, Qingmiao;  Liu, Wei
收藏  |  浏览/下载：29/0  |  提交时间：2024/01/08
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
作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
收藏  |  浏览/下载：7/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
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
作者:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun;  Li, Xi;  Ren, Wei
收藏  |  浏览/下载：19/0  |  提交时间：2024/01/07
Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field