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能 中图分类号:TG144 文献标志码:A Microstructure of rare earth Ce doped Cr13 steel based on first-principles calculations and its corrosion resistance for CO2 WANG Yong1, ZHANG... density is the lowest and the passivation region is the widest, and the alloy exhibits the enhanced CO2 corrosion resistance. The first principles method shows a promising application in forecasting......
] JIANG Y, SMITH J R, EVANS A G. First principles assessment of metal/oxide interface adhesion[J]. Applied Physics Letters, 2008, 92(14): 141918. [18] JIANG Y, SMITH J R. Pt effects in gamma-Ni(Al... of reactive-element Hf on the key interface in thermal barrier coating systems from the first-principles[J]. The ChineseJournalof NonferrousMetals, 2011, 21(6): 1463-1472. [20] LAN G Q, WANG Y R, JIANG Y......
First-principles calculations of LaNi_(5-x)Sn_xH_y intermetallics and intermediate phase Deheng SHI1,Yinglu ZHAO2,Hailiang HUO1,Dong CHEN1,Benhai YU1,Jingdong CHEN1 (1.College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;2.College of Physics and Electronic Engineering, Ludong University, Yantai 264025, China) Abstract:The crystal and electronic......
First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteriesSU Jing-cang(粟劲苍)1, ZHOU Guang(周广)1, 2, PEI Yong(裴勇)1, YANG Zhen-hua(杨振华)3... capacity and good cyclability. the structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations......
First-principles calculation of Aun@(ZnS)42(n=6-16) hetero-nanostructure systemHan-Yue Zhao1,2,Qing Liu1,2,Xiao-Xu Wang1,2,Jin-Rong Huo1,2,Lu Li1,2,Ping Qian1,2,Yan-Jing Su1,31. Beijing Advanced... of a series of Au@ZnS core-shell nanocomposites with different sizes were investigated theoretically by first-principle calculation based on density functional theory(DFT).A series of Aun@(ZnS)42......
First-principles Investigation of Bi Segregation at the Solder Interface of Cu/Cu3Sn(010)X.Y.Pang 1),Z.Q.Liu 1),S.Q.Wang 1) and J.K.Shang 1,2) 1) Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China 2) Department of Materials Science and Engineering,University of Illinois at Urbana-Champaign,IL 61801,USA摘 要:
Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculationsT.Cai1,2,K.Q.Li2,3,Z.J.Zhang2,P.Zhang2,R.Liu2,J.B.Yang2,3,Z.F.Zhang2,31. Key Laboratory of Micro-Nano Materials for Energy Storage and Conversion of Henan Province, College of Advanced Materials and Energy, Institute of Surface Micro and Nano Materials, Xuchang University2. Laboratory of Fatigue......
First-principles study on the mechanical, thermal properties and hydrogen behavior of ternary V-Ni-M alloysYanli Lu,Yi Wang,Yifan Wang,Meng Gao,Yao Chen,Zheng ChenState Key Laboratory... properties of V14NiM(M= Al, Fe, Si, Ti, Zn) and hydrogen solubility and diffusion behaviors of V-based ternary alloys were studied by first principles calculation. The results indicated......
First-Principles Study of the High-Temperature Behaviors of the Willemite-Ⅱ and Post-Phenacite Phases of Silicon Nitride陈东,CANG YupingCollege of Physics and Electronic Engineering,Xinyang Normal University摘 要:The structural and elastic properties of the recently-discovered wⅡ- and δ-Si3N4 are investigated through the plane-wave pseudo-potential method......
Uncovering the Phase Transition of Berlinite (α-AlPO4) under High Pressure:Insights from First-principles Calculations李能1,2,HU Hai2,郭飞1,TAO Haizheng21. State Key Laboratory of Optical Fiber and Cable Manufacture Technology (Yangtze Optical Fiber and Cable Joint Stock Limited Company)2. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology摘 要:
