Magnetism and stability interplay: Correlations in simple BCC-based Fe intermetallic compounds

JOURNAL OF ALLOYS AND COMPOUNDS

卷:688

Article

Schon, Claudio G.¹  Gil Rebaza, Arles V.^2,3  Fernandez, Victoria I.²  Eleno, Luiz T. F.^4,5  Gonzales-Ormeno, Pablo G.⁶  Errico, Leonardo A.^2,7  Petrilli, Helena M.⁵ 

[1] Univ Sao Paulo, Escola Politecn, Dept Met & Mat Engn, Computat Mat Sci Lab, Av Prof Mello Moraes 2463, BR-05509030 Sao Paulo, SP, Brazil

[2] UNLP, IFLP, CONICET, Dept Fis,Fac Ciencias Exactas, RA-1900 La Plata, Buenos Aires, Argentina

[3] UNLP, Fac Ingn, Grp Estudio Mat & Disposit Elect GEMyDE, RA-1900 La Plata, Buenos Aires, Argentina

[4] Univ Sao Paulo, Escola Engn Lorena, Dept Engn Mat, Demar EEL USP, Sao Paulo, SP, Brazil

[5] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, SP, Brazil

[6] Univ Nacl Tecnol Lima Sur, Grp Cercado 1A 03, Sect 3, Lima, Peru

[7] Univ Nacl Noroeste Prov Buenos Aires UNNOBA, Monteagudo 2772, RA-2700 Buenos Aires, DF, Argentina

关键词: Ferromagnetism;    Phase equilibria;    First principles;    Enthalpy of formation;    Body-centered cubic lattice;   

DOI  :  10.1016/j.jallcom.2016.07.205

来源: Elsevier

【 摘 要 】

In this work, we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic structure, BCC), in order to analyze the role of the magnetism in the phase stability of these compounds. Our results, confirm that ferromagnetism and compound stability can be related. That is, the highest magnetic moments are observed for the least stable compounds. We also show that compounds have qualitatively different behavior as regards stability, according to whether their nature is ferromagnetic or non-magnetic. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

Free