Electronic structure and properties of LaNi5 compound from first principles
来源期刊：Rare Metals2010年第4期
论文作者：WU Yeqiong and YAN Mufu School of Materials Science and Engineering,Harbin Institute of Technology,Harbin ,China
文章页码：351 - 354
摘 要：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 Ni1 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.
WU Yeqiong and YAN Mufu School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China
摘 要：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 Ni1 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.
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