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

Autor(es)

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

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Alloys and Compounds; v. 470, n. 1-2, p. 301-305, FEB 20 2009.
• Citações Web of Science: 6

Resumo

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)

• Processo FAPESP: 06/02470-0 - Modelamento por Monte Carlo da interação entre ordem configuracional e defeitos puntiformes em aluminetos de ferro
• Beneficiário: Claudio Geraldo Schon
• Modalidade de apoio: Auxílio à Pesquisa - Regular