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掺杂Bi促进L10-FePt有序转变的第一性原理研究
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作者单位:

1.东北大学 材料科学与工程学院;2.东北大学 理学院

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中图分类号:

TG146.3

基金项目:

国家自然科学基金项目(面上项目,重点项目,重大项目)


Study on ordering transition of L10 FePt promoted by doping Bi with first principles
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Affiliation:

1.Northeastern University, School of materials science and engineering;2.Northeastern University, School of science

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    摘要:

    掺杂第三元素是促进FePt有序相变和降低有序转变温度的重要方法,元素Bi可大幅度降低有序转变温度,在低温下直接合成出高有序的FePt纳米粒子,但Bi促进FePt有序的机理和有序转变中的作用仍然是一个挑战。本文针对该问题,基于第一性原理密度泛函理论研究了Bi元素对FePt的晶格常数、形成能、差分电荷密度、饱和磁化强度和有序转变温度的影响。结果表明Bi原子取代Fe原子比取代Pt原子的替位形成能更低,Bi原子更容易取代Fe原子。Bi原子取代近邻位的替位形成能要比远邻位的替位形成能更低,Bi原子倾向于在FePt晶格内聚集。Fe原子是FePt体系磁性的主要来源,Bi原子对FePt的电子结构和磁性影响很小。掺杂Bi元素后FePt的有序转变温度明显降低,其中双掺杂情况FePt体系的有序转变温度最低为623.32K。空位机制在有序转变中起主导作用,Bi元素降低了FePt的空位形成能,提高体系中Fe原子和Pt原子的空位浓度并促进Fe原子和Pt原子的扩散和迁移,从而促进FePt有序相变。

    Abstract:

    Doping the third element is an important method to promote ordering transition of FePt and reduce the ordering transition temperature. However, it is a great challenge to explore the mechanism of the third element promoting FePt ordering and clarify the role of the third element in FePt ordering transition. Therefore, this work has investigated the effects of Bi element on the lattice constant, formation energy, differential charge density, saturation magnetization and ordering transition temperature of FePt with the first principle density functional theory. The results show that the substitution formation energy of Bi atom replacing Fe atom is lower than that of Pt atom. Bi atom is easier to replace Fe atom. The substitution formation energy of Bi atoms replacing near neighbors is lower than that of far neighbors. Bi atoms tend to aggregate in the lattice. Fe atoms are the main source of magnetism of FePt system. Bi atoms have little effect on the electronic structure and magnetism of FePt. The ordering transition temperature of FePt can obviously be reduced after doping Bi element. In the case of double doping, the lowest ordering transition temperature of FePt system is 623.32 K. The vacancy mechanism plays a leading role in the ordering transition. Bi element reduces the vacancy formation energy of FePt, increases the vacancy concentration of Fe and Pt atoms in the system, and promotes the diffusion and migration of Fe and Pt atoms, so as to promote the ordering transition of FePt.

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刘传值,赵东,王群首,郑健,孟祥颖,徐民,裴文利.掺杂Bi促进L10-FePt有序转变的第一性原理研究[J].稀有金属材料与工程,2022,51(10):3699~3706.[liu chuanzhi, zhao dong, wang qunshou, zheng jian, meng xiangying, xu min, pei wenli. Study on ordering transition of L10 FePt promoted by doping Bi with first principles[J]. Rare Metal Materials and Engineering,2022,51(10):3699~3706.]
DOI:10.12442/j. issn.1002-185X.20210848

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历史
  • 收稿日期:2021-09-27
  • 最后修改日期:2021-11-11
  • 录用日期:2021-12-23
  • 在线发布日期: 2022-11-01
  • 出版日期: 2022-10-28