Ferromagnetism and intermetallic compound stability: (un)expected correlations in systems Fe-M (M= Ti, V, Zr, Nb, Mo, Hf, Ta, W)

ELENO, LUIZ; PETRILLI, HELENA; ERRICO, LEONARDO; GIL REBAZA, ARLES; FERNANDEZ, VICTORIA; GONZALES ORMEÑO, PABLO; SCHÖN, CLAUDIO

BRNO

Conferencia; 14th Discussion Meeting on Thermodynamics of Alloys (TOFA 2014); 2014

Institute of Physics of Materials, ASCR/ Faculty of Science, Masaryk University/ CEITEC, Masaryk Unibersity, Brno, Rep. Checa.

We present here the results of a systematic study (using ab initio calculations and the cluster variational method) of the phase equilibria of Metastable Body Centered Cubic (BCC) Fe-M intermetallics (M = Ti, V, Zr, Nb, Mo) and the relationship between stability and magnetic behaviour. Although Ti, V, Zr, Nb, and Mo are neighbors in the periodic table, the intermetallics Fe-M systems present radically different phase diagrams. In order to understand this variety of phase diagrams we study the dependence of the formation enthalpy with different physical properties of the intermetallic systems. IA clear correlation was found in the cas eof the magnetic moment: the systems with higher total magnetic moment are the less stables. This correlation is discussed in terms of the electronic structure of the Fe-M systems.