The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated ...The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated lattice parameters of LaNi5 compound are almost the same with the experimental ones, and the compound is easy to form and very stable. The bond between La and Nil atoms is an ionic bond, and electrostatic attraction effect exists between Ni atoms. The farther the distance between Ni atoms in the LaNi5 crystal cell is, the stronger the electrostatic attraction effect is. LaNi5 intermetallic compound is ductile and ferromagnetic. The calculated hardness value of LaNi5 compound is 7.04 GPa, and the calculated elastic properties are close to the experimental results.展开更多
基金the National Natural Science Foundation of China (Nos 50871035 and 70701012)the Doctoral Fund of the Ministry of Education of China (No 20060213017) for financial support of this research
文摘The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated lattice parameters of LaNi5 compound are almost the same with the experimental ones, and the compound is easy to form and very stable. The bond between La and Nil atoms is an ionic bond, and electrostatic attraction effect exists between Ni atoms. The farther the distance between Ni atoms in the LaNi5 crystal cell is, the stronger the electrostatic attraction effect is. LaNi5 intermetallic compound is ductile and ferromagnetic. The calculated hardness value of LaNi5 compound is 7.04 GPa, and the calculated elastic properties are close to the experimental results.
