Electron theoretical investigation of the stability of the B2-TiFe compound

Author(s)

Guillermo Gonzales-Ormeno, Pablo ^{[1, 2]} ; Schoen, Claudio Geraldo ^[3]

Affiliation

^[1] Inst Super Tecn CIBERTEC, Lima - Peru

^[2] Univ Nacl Fed Villarreal, Fac Ciencias Nat & Matemat, Lima - Peru

^[3] Univ Sao Paulo, Escola Politecn, Dept Met & Mat Engn, Computat Mat Sci Lab, BR-05508900 Sao Paulo - Brazil

• Document type: Journal article
• Source: Journal of Alloys and Compounds; v. 470, n. 1-2, p. 301-305, FEB 20 2009.
• Web of Science Citations: 6

Abstract

The metastable phase diagram of the BCC-based ordering equilibria in the Ti-Fe system has been calculated using a truncated cluster expansion, through the combination of FP-LAPW and cluster variation method (CVM) in the irregular tetrahedron cluster approximation. The results are compared with phenomenological CVM assessments of the system and suggest that the value for the experimental formation enthalpy of the B2-TiFe compound should be significantly more negative than the currently assessed value. (C) 2008 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 06/02470-0 - Monte Carlo modeling of the interaction between configurational order and point defects in iron aluminides
• Grantee: Claudio Geraldo Schon
• Support type: Regular Research Grants