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, Chinese Academy of Sciences2. Dalian University of Technology摘 要:Employing ab initio calculations, we systematically investigated the energy paths of 1012..., these hexagonal metals fall into two groups. In the first group, which includes Mg, Co, Ru, Re and Os, regardless of the shear amount,subsequent shuffle is an energy-uphill process, while......
properties of Cu-X compounds in the Cu-X (X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant...Structural, elastic and electronic properties of Cu-X compounds from first-principles calculationsLIU Yang(刘洋)1, WANG Jiong(汪炯)1, 2, GAO Qian-nan(高倩男)1, DU Yong(杜勇)1(1. State Key Laboratory of Powder......
]. Transactions of Nonferrous Metals Society of China, 2012, 22(1): 170-174. [8] YAN Hai-yan, WEI Qun, CHANG Shao-mei, GUO Ping. A first-principle calculation of structural, mechanical and electronic properties..., ZHANG Chang-wen. First-principle study of optical and electronic properties of SnO2 [J]. Journal of University of Ji Nan (Sci & Tech), 2009(4): 414-417. [10] 解学佳, 钟丽萍, 梁镇海, 樊彩梅, 韩培德. Ru掺杂SnO2半导体固溶......
J. Cent. South Univ. (2017) 24: 1551-1559 DOI: 10.1007/s11771-017-3560-3 Alloying effects of V on stability, elastic and electronic properties of TiFe2 via first-principles calculations NONG Zhi... was investigated by HOFFMANN et al [6] using first-principles calculations. It was found that as the antiferromagnetic (AF) state is slightly favored, TiFe2 shows continually subdued AF and ferromagnetic (FM) ground......
, whose formation tendency can be measured using stacking fault energies(SFEs). The lower the SFEs, the easier the formation of twins. In the present study, by means of first-principles calculations, we...Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles CalculationsYong Zhang1,Zi-Ran Liu2,Ding-Wang Yuan1,Qin Shao1,Jiang-Hua Chen1,Cui-Lan Wu1,Zao-Li......
, 27(2): 282-288. SHEN Ding, YANG Shao-bin, LI Si-nan, SUN Wen, TANG Shu-wei. Calculation and prediction of lithium insertion properties and elastic properties for Sn-Li alloy based on first-principle... and first-principles calculations[J]. Advanced Energy Materials, 2015, 5(16): 150285. [77] SEE K A, MICHAL L, GRIFFIN J M, BRITTO S, MATTHEWS P D, EMLY A, VEN A V D, WRIGHT D S, MORRIS A, GREY C P......
Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2Zhufeng HOU, Aiyu LI, Zizhong ZHU and Meichun HUANGDepartment of Physics, Xiamen University, Fujian 361005, China摘 要:<正> The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been......
evolution of the grain boundary were reviewed, as well as the new technologies for magnet processing and their corresponding micromechanism. First-principles calculations and the experimental investigation of Nd2Fe14B single crystals were also discussed. Key words: NdFeB permanent magnet; rare earth; grain boundary; single crystal; new energy; first-principles calculations NdFeB稀土永磁材料目前占据了超过60%的永磁材料市场份......
STUDY ON STRUCTURE AND PROPERTY OF Nb-DOPED TiC CERAMIC WITH QUANTUM CHEMISTRY CALCULATIONS闵新民,蔡克峰,南策文,袁润章摘 要:<正>Nb-doped TiC ceramic,or (NbyTi1-y) Cx, inwhich amount of Nb element added is increased from zero to40Wt.%, synthisized with self propagating high temperaturesynthesis, is studicd with SCF-Xa-DV,a quantum chemistry cal-culating method......
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......