First principles calculation of L2(1)+A2 coherent equilibria in the Fe-Al-Ti system Conference Paper uri icon


  • By combining first-principles density functional total energy calculations and statistical mechanics the ground state and the phase equilibria at finite temperatures of the ternary system Fe-Al-Ti have been investigated. Total energy calculations have been performed by means of the Wien 2k code to establish the ground state energetic. A cluster expansion method was therewith used to describe solid solutions. At several chosen finite temperatures the cluster variation method in the irregular tetrahedron approximation was employed in order to calculate the iron rich ternary bcc equilibria. It is confirmed that there are two kinds of phase separations of the bcc phase, A2+L21 and B2+L21. 2009 Elsevier B.V. All rights reserved.

published proceedings


author list (cited authors)

  • Alonso, P. R., Gargano, P. H., Ramirez-Caballero, G. E., Balbuena, P. B., & Rubiolo, G. H.

complete list of authors

  • Alonso, Paula R||Gargano, Pablo H||Ramirez-Caballero, Gustavo E||Balbuena, Perla B||Rubiolo, Gerardo H

publication date

  • January 1, 2009 11:11 AM