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DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion 期刊论文
JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 8, 页码: 206
作者:  Han C;  Zhang CL;  Liu XL;  Zhuang SY;  Huang H;  Han PD;  Wu XL(武晓雷);  Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
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Cr Segregation  Interstitial Impurities  Dissolution Corrosion  Electrode Potential  Dft  
Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 7, 页码: 181
作者:  Han, Cheng;  Zhang, Caili;  Liu, Xinglong;  Huang, Hui;  Zhuang, Shengyi;  Han, Peide;  Wu, Xiaolei;  Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
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Gamma-fe  Oxidation  Dissolution Corrosion  Adsorption  Electrode Potential  First-principles Study  
Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit 期刊论文
JOURNAL OF MOLECULAR MODELING, 2012, 卷号: 18, 期号: 10, 页码: 4687-4698
作者:  Li ZM;  Ceng DD(曾丹丹);  Zhang JG;  Niu XQ;  Man TT;  Zhang SW;  Zhang TL;  Zhang, JG;  Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China.
Adobe PDF(448Kb)  |  收藏  |  浏览/下载:784/254  |  提交时间:2013/01/18
Density Function Theory  Electronic Structures  Energetic Properties  Heats Of Formation  Stereoisomers  Thermal-decomposition Mechanism  Cobalt(Iii) Perchlorate Bncp  Sensitivity Properties  Coordination-compound  Detonation Properties  Primary Explosives  Crystal-structure  Salts  Derivatives  Thermolysis