【摘 要】
：
A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energetic and electronic structures of i
【机 构】
：
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body,School of Mechanical and
论文部分内容阅读
A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energetic and electronic structures of intermetallic compounds of Mg-Al-Ca alloy, such as Al2Ca, Al4Ca and Mg2Ca. The negative formation heat, the cohesive energies and Gibbs energies of these compounds were estimated from the electronic structure calculations, and their structural stability was also analyzed. The results show that Al2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al4Ca, finally Mg2Ca. After comparing the density of states of Al2Ca, Al4Ca and Mg2Ca phases, it is found that the highest structural stability of Al2Ca is attributed to an increase in the bonding electron numbers in lower energy range below Fermi level, which mainly originates from the contribution of valence electron numbers of Ca(s) and Ca(p) orbits, while the lowest structural stability of Mg2Ca is resulted from the least bonding electron numbers near Fermi level.
其他文献
Using spark plasma sintering(SPS) technique, TiC particle reinforced γ-TiAl composites were prepared with varying weight fraction of TiC powders. The effects o
Spherical icosahedral quasicrystalline phase (I-phase) was obtained by introducing Ca into Mg-Zn-Y alloy under conventional casting conditions. Due to the addit
研究了非正定方差阵下,证券组合投资模型的最优投资比例系数的计算,有效边界,冗余证券的数量以及套利机会.从而为实证分析提供了理论依据和方法.
This paper studies the ca
A novel carbon-sulfur nano-composite material was synthesized by heating sublimed sulfur and high surface area activated carbon (HSAAC) under certain conditions
The effects of two-stage aging and retrogression and reaging heat treatment on the fracture toughness and stress corrosion cracking resistance of 7475 alloy wer
The microstructure and wear behaviour of the thermite reaction coating produced by the hybrid laser claddingremelting on AA7075 aluminum alloy for the systems o
走出国门获取资源类产品是保障国民经济发展的重要手段.浙江民营企业在"走出去"的实践中取得了相当的成绩,但也还存在不少问题.本文分析了"走出去"的多种形式,建议企业要充分
The properties and structure of electrodeposited RE (CeO2)-Ni-W-P-SiC composite coating were investigated. The results show that the hardness and electrodeposit
In order to improve the wear resistance of Ti-6Al-4V, different amounts of Si3N4 powder were added into the alloy powder and sintered at 1250℃. Porous titanium
NiOOH was prepared by one-step electrolysis of spherical Ni(OH)2 and the effects of electrolysis parameters were examined.The higly pure NiOOH was obtained afte