共搜索到18435条信息,每页显示10条信息,共1844页。用时:0小时0分0秒414毫秒
......
; 文献标识码:A Density functional theory study on solid solution phase of LaNi4.5Al0.5 hydrogen storage alloys CHEN Dong1, ZHOU Li-hai1, YU Ben-hai1, WANG Chun-lei1, GAO Tao2, ZHANG Dong-ling1...) Abstract: Based on the density functional theory (DFT) and full-potential linearized augmented plane wave (FLAPW) method, the hydrogen occupied sites, electron densities and densities of states were......
J. Cent. South Univ. (2019) 26: 2961-2973 DOI: https://doi.org/10.1007/s11771-019-4228-y Tribological and wear performance of centrifuge cast functional graded copper based composite at dry sliding...-Verlag GmbH Germany, part of Springer Nature 2019 Abstract: Non lubricated slide performance of functional grade copper matrix composite, fabricated using horizontal centrifuge cast technique......
and Engineering, Shanghai Jiaotong University, Shanghai 200030,China Received 10 April 2006; accepted 25 April 2006 Abstract: First-principle calculations based on density functional theory were used..., and the most favored configurations formed by the adsorbed sulfur and carbon atoms at three different coverages. 2 Computational details This study is based on the density functional theory using......
model. Density Function Theory method adopts B3LYP Becke model with three parameters[15, 16]: an exchange functional[17] that consists of 20% Hartree-Fock Exchange, 8% Slater Exchange and 72% Becke-88... at 6-31G, B3LYP/6-31G, 6-31G*, B3LYP/6-31G*, 6-31G**and B3LYP/6-31G** levels. The bonding orientation of Al6(OH)18(H2O)6 is analyzed. Key words: gibbsite; ab initio; density fuction theory(DFT......
) Abstract: Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to calculate the electronic structures of four stable phases for Al-Sc alloys. The bonding... words: Al-Sc intermetallics compounds; electronic structure; stability; thermodynamic properties; Gibbs free energy; density functional theory; plane-wave pseudo-potential method  ......
superplasticizer(PCE) with different functional groups were systematically analyzed to reveal the theory and methods of modifying PCE molecular structures and regulating PCE performances. By substituting...Effect of PCEs with Different Functional Groups on the Performance of Cement Paste何燕1,2,3,ZHANG Xiong4,WANG Yiting4,KONG Yaning4,JI Tao5,SHUI Liangliang6,WANG Xiaofu4,WANG Haoren41. School of Civil......
shape of tunnel floor in Hoek-Brown rock media is investigated with the functional catastrophe theory. The stability of rock system in tunnel floor, which is determined by thickness, half collapse width... thickness are derived based on Hoek-Brown criterion and functional catastrophe theory. The result shows that 0.5 is a most probable condition for instability, and the shape of detaching curve......
may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg(OH)2. Key words: Mg(OH)2; density functional theory; molecular dynamics; defects; electronic... investigated from this perspective. In the present work, the detailed microstructures of Mg(OH)2 containing point defects both in the bulk and on its surface were determined using density functional......
J. Cent. South Univ. (2017) 24: 1299-1306 DOI: 10.1007/s11771-017-3535-4 Outlier detection based on multi-dimensional clustering and local density SHOU Zhao-yu(首照宇), LI Meng-ya(李萌芽), LI Si-min(李思敏... of each potential outlier. In this work, an effective outlier detection method based on multi-dimensional clustering and local density (ODBMCLD) is proposed. ODBMCLD firstly identifies the center objects......