INVESTIGADORES
GIL REBAZA Arles Victor
congresos y reuniones científicas
Título:
Magnetism and stability interplay: (un)expected correlations in Fe intermetallic compounds
Autor/es:
H.M. PETRILLI; C.G. SCHÖN; A.V. GIL REBAZA; L. ERRICO; L.T.F. ELENO; V.I. FERNANDEZ
Lugar:
Lausanne
Reunión:
Workshop; Future Technologies in Automated Atomistic Simulations; 2015
Resumen:
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 center cubic structure, BCC), as presented in this work, confirm 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 different behavior as regards stability, according to whether their nature is ferromagnetic or non-magnetic.