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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......
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......
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......
一性原理研究[J]. 功能材料, 2018, 49(10): 10098-10103. TAN Xin, CHEN Luhua, LIU Yaoyao, et al. First-principles study on surface absorption of alkali metal atoms on double-vacancy defect graphene[J]. Journal of Functional Materials, 2018, 49(10): 10098-10103. [18] 宋述鹏, 贾娜娜, 龚铁夫, 等. Fe, Co, Ni掺杂石墨烯表面吸附C2H4的第一性原理研究[J]. 原子与分子物理学报, 2019, 36(4): 710-716. SONG Shupeng, JIA Nana, GONG Tiefu, et al. First-principles......
Trans. Nonferrous Met. Soc. China 24(2014) 2130-2137 Stress/strain aging mechanisms in Al alloys from first principles Kang LUO1, Bing ZANG1, Shang FU1, Yong JIANG1, 2, Dan-qing YI1, 2 1. School... Received 17 October 2013; accepted 8 April 2014 Abstract: First-principles based calculations were carried out to explore the possible mechanisms of stress/strain aging in Al alloys. Potential effects......
First-principles calculations on spin-polarized transport properties of Mn4O4 clusterZhen-Xiang Dai1,Gan-Hong Zheng1,Bing Wang1,Wei-Wei Wang1,Yong-Qing Ma1,Zhi Zeng21. School of Physics and Materials Science, Anhui University2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences摘 要:Taking the Mn4O4 cluster......