AlZnMnZrCa对Mg合金电子结构影响的第一性原理研究.pdfVIP

超导技术 C ryo. Supercond. 36 12 Superconductivity Vol. 36 No. 12 Al ZnMnZrCaMg 1 1 1 1 2 张利娟, 陈敬超 , 冯晶, 杜晔平 , 于杰 ( 1. , 6500 3; 2. , 6500 3) : Al ZnMnZrC a A - Mg , , , , ZrCa : ; ; ; Influence of A- M g doped by A lZnM nZ rCa by den sity function theory 1 1 1 1 2 Zhang L ijuan , Chen Jingchao , Feng Jing , Du Yeping, Yu Jie , ( 1. K ey Lab of Advanced M aterials ofYunnan Province, Kunm ing Un iversity of Science and Technology, Kunm ing 6500 3, Ch ina; ( 2. School ofM aterials Science and M etallurgy, Kunm ing Un iversity of Science andTechnology, Kunm ing 6500 3, China) A bstrac t: The influence of AlZnMnZrCa doped to A - M gw as investigated by first princip lem ethod based on the den- sity function theory. The structure after adding som e alloy elem entsw as optmi ized. The form ation energy, electron ic dens ity of states, atom ic popu lations and charge density distributions w ere calcu lated and analyzed. The resu lts show that the influence doped by Zr and Ca is most mi portan t inM g alloys. The atom radius and electro- negativity of elem ent by dop ing w ere regarded as the reasons that the strength and reinforce of A- M g grain were mi proved. K eyw ord s: M g alloys, E lectron ic structure, First principle, Density of states [ 5] 1 Zhang Mg- Zn- A l, , , , A l/Zn [ 6]