INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Ferromagnetism and intermetallic compound stability: (un)expected correlations in systems Fe ? M (M = Ti,V,Zr,Nb,Mo,Hf,Ta,W)
L. T. F. HELENO; H. M. PETRILLI; L. A. ERRICO; A. V. GIL REBAZA; V. I. FERNÁNDEZ; P. G. GONZALEZ ORMEÑO; C. SCHÖN
Conferencia; 14th Discussion Meeting On Thermodynamics of Alloys; 2014
Institute of Physics of Materials, ASCR, Brno Faculty of Science, Masaryk University, Brno CEITEC, Masaryk University, Brno
The investigation of the laws that regulate intermetallic compound stability is a recurring theme in materials sciences. It is recognized that magnetism and chemical order act together to build this stability, but, so far, the investigations were restricted to determine in which conditions ferromagnetism or antiferromagnetism occur. In this work we show, using FP-LAPW ab initio calculations for a set of highly symmetrical ordered compounds (superlattices of the body centered cubic structure, b.c.c.), ferromagnetism and compound stability have a competing role, in the sense that the highest magnetic moments are observed for the least stable compounds. Stability is quantitatively measured by calculating the compound formation energy with reference to the disordered b.c.c. pure elements. We show also that compounds which show no magnetic order, are qualitatively different in regard to stability, as compared with the ones which are ferromagnetic.