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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：1/0  |  提交时间：2025/04/27
Tantalum carbides  Mechanical properties  Formation free energy  Thermal stability  
Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study 期刊论文
PHYSICA B-CONDENSED MATTER, 2024, 卷号: 688, 页码: 9
作者:  Yang, Tao;  Yu, Wei-Yuan;  Xue, Hong-Tao;  Yang, Yan-Hong;  Tang, Fu-Ling;  Zhang, Yong;  Ren, Jun-Qiang;  Lu, Xue-Feng;  Li, Jun-Chen
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Rare-earth Al alloys  Substitution formation energy  gamma-Al/gamma '-Al3Sc phase interfaces  Interfacial segregation  First-principles calculation  
The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties 期刊论文
SURFACE & COATINGS TECHNOLOGY, 2024, 卷号: 478, 页码: 13
作者:  Jiang, Yiming;  Li, Shuai;  Huang, Di;  Wang, Jiemin;  Bao, Zebin;  Zhu, Shenglong;  Wang, Fuhui
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Pt-modified aluminide coating  NiAl n-ary sumation 5(310)[001]  Grain boundary cohesion  First-principles calculations  Sulfur-formation energy  
Deposition mechanism of cathodic electrophoresis coating on Mg alloys: Effects of Mg substrates on deposition process 期刊论文
PROGRESS IN ORGANIC COATINGS, 2024, 卷号: 187, 页码: 11
作者:  Yang, Jiayu;  Dong, Kaihui;  Song, Yingwei;  Cheng, Xiaoyu;  Dong, Qijuan;  Han, En-Hou
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Mg substrates  Cathodic electrophoresis  Formation mechanism  Electroless deposition  Surface energy  Electrophoretic painting coating  
Factors affecting eutectic Si modification in Al-Si hypoeutectic alloy with the addition of Na, Sr, Eu and Yb 期刊论文
MATERIALS LETTERS, 2022, 卷号: 308, 页码: 3
作者:  Zhang, Lili;  Ji, Zong-wei;  Zhao, Jiuzhou;  He, Jie;  Jiang, Hongxiang
收藏  |  浏览/下载：166/0  |  提交时间：2022/01/27
Modification  Interaction energy parameter  Heat for formation  Interfacial energy  Solidification  Metals and alloys  
First-principles study of dopant stability and related optical properties in CdSiP2 crystal 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 802, 页码: 310-317
作者:  Wang, Ci;  Zhang, Jian;  Hu, Qingmiao;  Tao, Xutang
收藏  |  浏览/下载：126/0  |  提交时间：2021/02/02
First-principles calculations  CdSiP2  Doping defects  Formation energy  Optical property  
First-principles study of dopant stability and related optical properties in CdSiP2 crystal 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 802, 页码: 310-317
作者:  Wang, Ci;  Zhang, Jian;  Hu, Qingmiao;  Tao, Xutang
收藏  |  浏览/下载：136/0  |  提交时间：2021/02/02
First-principles calculations  CdSiP2  Doping defects  Formation energy  Optical property  
Study on Ni-Doped Anatase by First Principle Method 期刊论文
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2017, 卷号: 33, 期号: 1, 页码: 41-48
作者:  Yu Zhi-Qing;  Wang Xun;  Tian Ang;  Liu Yan-Xia;  Yang He;  Xue Xiang-Xin;  Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China.;  Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China.
收藏  |  浏览/下载：163/0  |  提交时间：2017/08/17
Ni-doping  The First Principles Method  Electronic Structures  Formation Energy  
First-principles calculations of crystal and electronic structures and thermodynamic stabilities of La-Ni-H, La-Ni-Al-H and La-Ni-Al-Mn-H hydrogen storage compounds 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 卷号: 41, 期号: 28, 页码: 12194-12204
作者:  Liu, GL;  Chen, DM;  Wang, YM;  Yang, K;  Wang, YM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
收藏  |  浏览/下载：118/0  |  提交时间：2016/12/28
Formation Energy  Stability  Bonding Interactions  Thermodynamic Properties  
Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001) 期刊论文
Journal of Physical Chemistry C, 2013, 卷号: 117, 期号: 14, 页码: 7114-7122
作者:  X. Y. Sun;  B. Li;  H. Metiu
收藏  |  浏览/下载：114/0  |  提交时间：2013/12/24
Evans-polanyi Relation  Minimum Energy Paths  Initio Molecular-dynamics  Transition-metal Surfaces  Oxygen-vacancy Formation  Finding  Saddle-points  Augmented-wave Method  Elastic Band Method  Co Oxidation  Heterogeneous Catalysis