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

L.T.F. ELENO; H.M. PETRILLI; L. ERRICO; A.V. GIL REBAZA; V.I. FERNANDEZ; C.G. SCHÖN

Congreso; 14th Discussion Meeting on Thermodynamics of Alloys; 2014

Unraveling the laws behind the stability of intermetallic compounds is a recurring topic in Materials Science. It is recognized that both magnetism and chemical order play a role on reaching the observed stability, but investigations were so far restricted to determine in which conditions ferromagnetic or antiferromagnetic alignment will occur. Ab initio calculations in a large set of simple, highly symmetrical ordered compounds (superlattices of the body centered cubic structure, BCC), as presented in this work, conrm that ferromagnetism and compound stability have a competing role. But, contrary to our common intuition, the highest magnetic moments are observed for the least stable compounds. We also show that compounds have qualitatively dierent behavior as regards stability, according to whether their nature is ferromagnetic or non-magnetic.