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First-principles modeling of passivation behaviors of stainless steels in corrosive environments 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 229, 页码: 58-66
作者:  Xu, Wenjing;  Bao, Ergen;  Si, Yueqi;  Ma, Hui;  Liu, Peitao;  Sun, Yan;  Shi, Yongpeng;  Chen, Xing-Qiu
收藏  |  浏览/下载：14/0  |  提交时间：2025/04/27
Passivation  Modeling  First-principles calculation  Stainless steel  
Spinel inversion-induced magnetic coupling transitions at antiphase boundaries 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 223, 页码: 47-55
作者:  Chen, Shanshan;  Sun, Ziyi;  Jin, Qianqian;  Yan, Xuexi;  Gao, Chunyang;  Tao, Ang;  Jiang, Yixiao;  Yao, Tingting;  Chen, Chunlin;  Ma, Xiuliang;  Ye, Hengqiang
收藏  |  浏览/下载：6/0  |  提交时间：2025/04/27
Antiphase boundary  Cation distribution  Magnetic coupling  Transmission electron microscopy  First-principles calculations  
First-principles insights into the stability and mechanical properties of four typical tantalum carbides 期刊论文
VACUUM, 2025, 卷号: 234, 页码: 8
作者:  Yang, Guang;  Zhang, Wenyu;  Ma, Shangyi;  Li, Yunfei;  Jiang, Tao;  Qi, Yang
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Tantalum carbides  Mechanical properties  Formation free energy  Thermal stability  
Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 页码: 12
作者:  Chang, Zhen;  Feng, Li;  Xue, Hong-Tao;  Yang, Yan-Hong;  Ren, Jun-Qiang;  Tang, Fu-Ling;  Lu, Xue-Feng;  Li, Jun-Chen
收藏  |  浏览/下载：5/0  |  提交时间：2025/04/27
The Fe-N system: crystal structure prediction, phase stability, and mechanical properties 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 251, 页码: 12
作者:  Bao, Ergen;  Zhao, Jinbin;  Gao, Qiang;  Shahid, Ijaz;  Ma, Hui;  Luo, Yixiu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
First-principles  Fe-N compounds  Mechanical properties  Hardness  
Atomic-scale understanding of the effects of Cr and Ti on γ′ growth kinetics in the Ni-Al-X ternary system: Diffusion couple technique and DFT study 期刊论文
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2025, 卷号: 35, 页码: 1311-1322
作者:  Gao, Xinyu;  Tian, Yuan;  Wen, Xin;  Qiao, Shichang;  Wang, Fengzhen;  Li, Na;  Xia, Zhikang;  Wang, Yongqianag;  Liu, Shuai;  Yuan, Chao
收藏  |  浏览/下载：10/0  |  提交时间：2025/04/27
Ni-based alloy  Diffusion couple  Precipitation kinetic  Solid state phase transformation  First-principles  
Novel transformation mechanism among precipitates in Mg-Gd alloys 期刊论文
ACTA MATERIALIA, 2025, 卷号: 286, 页码: 10
作者:  Niu, Xue-Shan;  Lv, Ming;  Feng, Yan-Peng;  Wang, Yu-Jia;  Shao, Xiao-Hong;  Ma, Xiu-Liang
收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27
Mg alloy  First principles  Phase transformation  HAADF-STEM  
A new generation of two-dimensional reverse osmosis membranes with satisfactory desalination and photodegradation properties: Ag-GDY 期刊论文
DIAMOND AND RELATED MATERIALS, 2025, 卷号: 152, 页码: 10
作者:  Xu, Ting;  Wang, Jilun;  Yu, Xiaohua;  Niu, Yutao;  Li, Hanqing;  Lu, Yi;  Hou, Hongying;  Xiong, Shizhao;  Liu, Zhaohua;  Rong, Ju
收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27
Silver-doped graphdiyne  Desalination  Photodegradation  Disinfection and sterilization  Sustainable development  
A first-principles study of band structure modulation at TiO2 heterogeneous interfaces 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 247, 页码: 8
作者:  Li, Shuai;  Li, Peng;  Jiang, Yixiao;  Li, Xiang;  Zhang, Sheng;  Sun, Ziyi;  Yao, Tingting;  Chen, Chunlin
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
First-principles calculations  Superlattice thickness  Heterogeneous interfaces  Band structures modulation  TiO2  
DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations 期刊论文
JOURNAL OF RAMAN SPECTROSCOPY, 2025, 页码: 8
作者:  Zhang, Ye;  Liu, Renhui;  Huang, Jianqi;  Hung, Nguyen Tuan;  Saito, Riichiro;  Yang, Teng;  Zhang, Zhidong
收藏  |  浏览/下载：8/0  |  提交时间：2025/04/27