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Ordering and magnetism in Fe-Co: Dense sequence of ground-state structures

R. Drautz, A. Diaz-Ortiz, M. Fähnle, H. Dosch

Physical Review Letters, 93, 067202, (2004)

DOI: 10.1103/PhysRevLett.93.067202

Download: BibTEX

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 1.5×1010 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.

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{"type":"article", "name":"r.drautz20041", "author":"R. Drautz and A. Diaz-Ortiz and M. Fähnle and H. Dosch", "title":"Ordering and magnetism in FeCo: Dense sequence of groundstate structures", "journal":"Physical Review Letters", "volume":"93", "OPTnumber":"6", "OPTmonth":"1", "year":"2004", "OPTpages":"067202", "OPTnote":"", "OPTkey":"STABILITY; IRON ", "DOI":"10.1103/PhysRevLett.93.067202"}
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