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of reactive element Hf on key interface in thermal barrier coating systems based on first-principles JIANG Yong1, 2 (1. School of Materials Science and Engineering, Central South University...), displacing S from its interstitial interfacial sites, and directly enhancing the interfacial bonds. Key words: thermal barrier coating (TBC); interface adhesion; first-principles density functional theory......
First-principles theory on electronic structure and floatability of spodumeneGui-Chun He1,Hua-Mei Xiang1,Wei Jiang1,Qian Kang1,Jian-Hua Chen21. Faculty of Resource and Environmental Engineering... populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory(DFT) and further analyzed in detail. The calculation results......
Existence patterns of Dy in β-NiAl from first-principles calculationsTian Zhang,Hong-Bo Guo,Sheng-Kai Gong,Hui-Bin XuSchool of Materials Science and Engineering,Beihang University摘 要:first-principles density functional theory.The results show that Dy could hardly substitute for either Ni or Al atoms......
First-principles study on the mechanical and thermodynamic properties of MoNbTaTiWShengmin Guo22. Department of Mechanical and Industrial Engineering, Louisiana State University摘 要:first-principles density functional theory(DFT) and using......
Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculationGuiying Yang,Yan Liu,Zongqiu Hang,Naiyuan Xi,Hao Fu,Hui Chen摘 要:Electronic structure, stability and bonding strength of a-Fe/WC interfaces between Ce-doped and undoped WC cermet coating were investigated by first-principles methodology based on densityfunctional......
First-principles Study of Point Defects in Stoichiometric and Non-stoichiometric Y4Al2O9Z.Li1,B.Liu1,J.M.Wang1,L.C.Sun1,J.Y.Wang1,Y.C.Zhou2,Z.J.Hu21. High-performance Ceramics Division,Shenyang...="ChDivSummary">By using the first-principles calculation,we studied the mechanisms of point defects in Y4Al2O9(YAM),a promising ternary oxide with excellent optical and thermal properties.It is found......
Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculationGuiying Yang,Yan Liu,Zongqiu Hang,Naiyuan Xi,Hao Fu,Hui Chen摘 要:Electronic structure, stability and bonding strength of a-Fe/WC interfaces between Ce-doped and undoped WC cermet coating were investigated by first-principles methodology based on densityfunctional......
Mechanical properties of Mn-doped ZnO nanowires studied by first-principles calculationsZhan-jun Gao, You-song Gu, Xue-qiang Wang, and Yue Zhang School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China摘 要:First-principles calculations were performed to investigate the mechanical properties of ZnO......
First-principles investigation of Mg2CoH5 complex hydride ZHANG Jian(张 健)1, 2, ZHOU Dian-wu(周惦武)1, LIU Jin-shui(刘金水)2 1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle... on the complex atomic bonding interactions as well as its thermal stability. Although theoretical studies using the first-principles calculations are so common for complex metal hydrides[7-9], scarce studies......
Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi2Te3 from First-principles Calculations颜欣心1,2,ZHENG Wenwen3,LIU Fengming4,杨述华11. Department of Orthopaedic Surgery.... School of Science, Hubei University of Technology摘 要:The electronic structures of bulk Bi2Te3 crystals were investigated by the first-principles......