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Monte Carlo modeling of the interaction between configurational order and point defects in iron aluminides

Grant number: 06/02470-0
Support type:Regular Research Grants
Duration: September 01, 2006 - October 31, 2008
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Physical Metallurgy
Principal researcher:Claudio Geraldo Schon
Grantee:Claudio Geraldo Schon
Home Institution: Escola Politécnica (EP). Universidade de São Paulo (USP). São Paulo , SP, Brazil


The equilibrium configurations of vacancy containing Fe-Al, Fe-Cr-Al and Fe-Mo-Al alloys will be investigated by Monte Carlo simmulations in the grand-canonical ensemble. The interaction parameters for the simmulations will be taken from previous publications by the author (R. N. Nogueira and C. G. Schon, Intermetallics, vol. 13, 1233-1244 and 1245-1254, 2005). These interactions will be incorporated in the energy model of the Monte Carlo simmulations by means of long-range pair interactions. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
SCURACCHIO, BRUNO GEOFFROY; SCHOEN, CLAUDIO GERALDO. Influence of Alloying Elements Upon the Solidification Interval of CA6NM Cast Martensitic Stainless Steel. JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, v. 33, n. 2, p. 115-120, APR 2012. Web of Science Citations: 1.
SODRE, NEY; GONZALES-ORMENO, PABLO GUILLERMO; PETRILLI, HELENA MARIA; SCHOEN, CLAUDIO GERALDO. Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, v. 33, n. 3, p. 576-583, SEP 2009. Web of Science Citations: 10.
GUILLERMO GONZALES-ORMENO, PABLO; SCHOEN, CLAUDIO GERALDO. Electron theoretical investigation of the stability of the B2-TiFe compound. Journal of Alloys and Compounds, v. 470, n. 1-2, p. 301-305, FEB 20 2009. Web of Science Citations: 6.

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