Ordering and magnetism in Fe-Co:: Dense sequence of ground-state structures -: art. no. 067202

被引：47

作者：

Drautz, R

Díaz-Ortiz, A

Fähnle, M

Dosch, H

机构：

[1] Max Planck Inst Met Res, D-70569 Stuttgart, Germany

[2] CNRS IPICyT, Natl Supercomp Ctr, Tangamanga 78231, San Luis Potosi, Mexico

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 93卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.93.067202

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We discover that Fe-Co alloys develop a series of ordered ground-state structures in addition to the known CsCl-type structure. This new set of structures is found from a combinatorial ground-state search of 1.5x10(10) bcc-based structures. The energies of the searched bcc structures are constructed with the cluster expansion method from few first-principles calculations of ordered Fe-Co structures. The set of new ground-state structures is explained from the decay behavior of the cluster expansion coefficients which allows us to identify a simple geometric motif common to all structures. The appearance of these FeCo superstructures offers a broader view of the ordering reactions in bipartite-lattice based binary alloys.

引用

页码：067202 / 1

页数：4

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