A theoretical model on the solvus line prediction of a film was proposed and applied to a nanogranular A1-Cu system. The calculation results show that the solvus line of solute Cu will markedly lower with the decrease...A theoretical model on the solvus line prediction of a film was proposed and applied to a nanogranular A1-Cu system. The calculation results show that the solvus line of solute Cu will markedly lower with the decrease of grain size, namely, the starting temperature of θ （Al2Cu） precipitation in a nanogranular A1-Cu film will markedly lower than that of conventional coarse grain alloy with the same Cu concentration, and the precipitation temperatures calculated are comparable with the experimental ones. The theoretical model can be simply used to calculate the starting temperature of precipitation in A1-Cu films under three states： ① films with substrate; ②films without substrate; ③ultrafine grain bulk alloy. As a result, the model is universal, moreover, can be, in principle, used to predict precipitation temperature in other systems.展开更多
The calculations of total energy, band structure, and electronic density of states and Mulliken population analysis of β-LaNi5Hx（5≤x≤8） were performed by adopting the method of total energy based on the density f...The calculations of total energy, band structure, and electronic density of states and Mulliken population analysis of β-LaNi5Hx（5≤x≤8） were performed by adopting the method of total energy based on the density functional theory. The augmented plane wave function was selected as the basis set in combination with ultra-soft pseudo-potential technology. The influence of the amount of H absorbed in alloys was discussed in terms of geometry, electronic structure and thermodynamic derived from calculated results. The results show that the amount of H absorbed and the preferred site occupation of the absorbed hydrogen atoms were controlled by the position of H-bands and the energy gap between H-bands and conduction bands. The β-phase hydrides of LaNi5 are most stable when hydrogen atom capacity coating in the range of 67.展开更多
基金The National Natural Science Foundation of China (No 50471014)The Science and Technology Foundation of Shanghai (No0210nm017)
文摘A theoretical model on the solvus line prediction of a film was proposed and applied to a nanogranular A1-Cu system. The calculation results show that the solvus line of solute Cu will markedly lower with the decrease of grain size, namely, the starting temperature of θ （Al2Cu） precipitation in a nanogranular A1-Cu film will markedly lower than that of conventional coarse grain alloy with the same Cu concentration, and the precipitation temperatures calculated are comparable with the experimental ones. The theoretical model can be simply used to calculate the starting temperature of precipitation in A1-Cu films under three states： ① films with substrate; ②films without substrate; ③ultrafine grain bulk alloy. As a result, the model is universal, moreover, can be, in principle, used to predict precipitation temperature in other systems.
文摘The calculations of total energy, band structure, and electronic density of states and Mulliken population analysis of β-LaNi5Hx（5≤x≤8） were performed by adopting the method of total energy based on the density functional theory. The augmented plane wave function was selected as the basis set in combination with ultra-soft pseudo-potential technology. The influence of the amount of H absorbed in alloys was discussed in terms of geometry, electronic structure and thermodynamic derived from calculated results. The results show that the amount of H absorbed and the preferred site occupation of the absorbed hydrogen atoms were controlled by the position of H-bands and the energy gap between H-bands and conduction bands. The β-phase hydrides of LaNi5 are most stable when hydrogen atom capacity coating in the range of 67.
