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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase

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Author(s):
Sodre, Ney [1] ; Gonzales-Ormeno, Pablo Guillermo [2] ; Petrilli, Helena Maria [1] ; Schoen, Claudio Geraldo [3]
Total Authors: 4
Affiliation:
[1] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, BR-05315970 Sao Paulo - Brazil
[2] Univ Nacl Callao, Fac Ciencias Nat & Matemat, Bellavista, Callao - Peru
[3] Univ Sao Paulo, Escola Politecn, Dept Met & Mat Engn, Computat Mat Sci Lab, BR-05508900 Sao Paulo - Brazil
Total Affiliations: 3
Document type: Journal article
Source: CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY; v. 33, n. 3, p. 576-583, SEP 2009.
Web of Science Citations: 10
Abstract

The metastable phase diagram of the BCC-based ordering equilibria in the Fe-Al-Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. Four isothermal sections at 1750 K, 2000 K, 2250 K and 2500 K are calculated and correlated with recently published experimental data on the system. The results confirm that the critical temperature for the order-disorder equilibrium between Fe(3)Al-D0(3) and FeAl-B2 is increased by Mo additions, while the critical temperature for the FeAl-B2/A2 equilibrium is kept approximately invariant with increasing Mo contents. The stabilization of the Al-rich A2 phase in equilibrium with overstoichiometric B2-(Fe,Mo)Al is also consistent with the attribution of the A2 structure to the tau(2) phase, stable at high temperatures in overstoichiometric B2-FeAl. (C) 2009 Elsevier Ltd. 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