摘要
本文应用CASTEP软件,从形成能,态密度以及差分电荷密度,对Y元素在铝合金中可能存在的中间相在理论方面进行了系统的研究。形成能的结果表明,在Al-Y系中间相中最稳定的结构是AlY3。电子态密度的计算分析表明,Al-Y系的2个较高的峰值主要由Y的s和p轨道贡献的,在费米能级处附近都具有强烈的杂化作用并且由Al和Y的电子共同贡献。通过计算的差分电荷密度,可以得出,稀土元素Y趋于失去电子,并且由于Y的复杂的外层电子结构造成了Y周围的电荷密度电荷密度高。
In this paper,CASTEP software is used to study the possible Al-Yttrium mesophase in aluminum alloy systematically from forming energy,density of states and differential charge density.The formation energy results indicate that the most stable structure in the Al-Y mesophase is AlY3.The calculation and analysis of the density of states show that the two higher peaks of the Al-Y system are mainly contributed by the s and p orbits of Y,and they have a strong hybridization near the Fermi level and are caused by Electronic contributions together.Through the calculated differential charge density,it can be concluded that the rare earth element Y tends to lose electrons,and the charge density around Y is high due to the complex outer electronic structure of Y.
作者
宋泽民
张旭阳
韩明明
朱峰
Song Zemin;Zhang Xuyang;Han Mingming;Zhu Feng(School of Mechanical Science and Engineering,Northeast Petroleum University,Daqing 163318;Northeast Light Alloy Co.,Ltd.,Harbin 150060;Changchun oil and gas transporation company,Changchun 13000)
出处
《石化技术》
CAS
2020年第10期102-103,共2页
Petrochemical Industry Technology
基金
国家大学生创新创业训练计划项目(项目编号201810220051)。
关键词
第一性原理
铝合金
稀土
中间相
first principle
aluminum alloy
rare earth
mesophase
