Report to APDIC 2002 (Activities in 2001) Phase Diagram Activities of Members of the Brazilian Committee for Phase Diagrams of Materials.

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1 Report to APDIC 2002 (Activities in 2001) Phase Diagram Activities of Members of the Brazilian Committee for Phase Diagrams of Materials Highlights Technical Supplement in ABM Metalurgia magazine: Applications of Thermodynamics. Editor to the Technical Supplement: F Rizzo Assunção Special editor for the issue: A Costa e Silva Contributors: B Sundman, J Lacaze, S Fries, T Matsumya Organizing of the Phase Diagram Seminar in the 57 th International ABM Conference, São Paulo, July 2002 (21 contributions). Organizing of the Phase Diagram Seminar in the 58 th International ABM Conference, Rio de Janeiro, July Publishing of the Committee home page and mailing list in MATPORT. Visiting Scientists (recent): B Sundman, P Rogl, G Effenberg, O Fabrichnaya, G. Inden, S. Ilyenko 2001 Meeting of the Committee held in Lorena SP.

2 Ex.PD = Experimental phase diagram studies Ex.TD = Experimental study of thermodynamic data CA = Critical assessment of literature TD Mod = Thermodynamic modeling, CALPHAD-type F = finished in 2001 or before X = work in progress Contact Persons: G C Coelho, coelho@demar.faenquil.br C A Nunes cnunes@demar.faenquil.br C A Mendes camendes@vortex.ufrgs.br R R Avillez avillez@pop.rdc.puc-rio.br A Costa e Silva andre@metal.eeimvr.uff.br N C Heck heck@vortex.ufrgs.br H Goldstein hgoldens@usp.br System Ex. PD Ex. TD CA TD Mod. Contact Person Mo-B-Si F X Coelho, GC; Nunes, CA Lorena Nb-B X X X Coelho, GC; Nunes, CA Lorena Nb-Si F Coelho, GC; Nunes, CA Lorena Nb-B-Si X X X Coelho, GC; Nunes, CA Lorena Ta-B X X Coelho, GC; Nunes, CA Lorena Ta-Si F Coelho, GC; Nunes, CA Lorena Ta-B-Si X Coelho, GC; Nunes, CA Lorena Ti-B F Coelho, GC; Nunes, CA Lorena Ti-B-Si F Coelho, GC; Nunes, CA Lorena V-B X Coelho, GC; Nunes, CA Lorena V-B-Si X X Coelho, GC; Nunes, CA Lorena Cr-B X Coelho, GC; Nunes, CA Lorena Zr-B X Coelho, GC; Nunes, CA Lorena Zr-B-Si X X Coelho, GC; Nunes, CA Lorena Fe-Zn-Al X R R Avillez - Rio Fe-Zn X X X X R R Avillez; F. Rizzo Assunção - Rio Fe-Ti-P X A Costa e Silva V Redonda Fe-Nb-P A Costa e Silva V Redonda Al-Mg-O (Al 2 O 3 -MgO) X A Costa e Silva V Redonda Mo-Si X A Costa e Silva, Coelho GC; Nunes CA Nb-P X A Costa e Silva V Redonda Fe-C-N X N C Heck - Porto Alegre

3 Applications System Exp. TD Mod. Contact Person Fe-Cr-C-Ca-Si-O: Cr 2 O 3 -CaO- X C A M Moraes Porto Alegre SiO 2 in stainless steelmaking Fe-C-Si-Al:Al 2 O 3 -CaO-SiO 2 - MgO-MnO steel-inclusions X C A M Moraes Porto Alegre Fe-based systems :Al 2 O 3 -CaO- SiO 2 -MgO steel inclusions X A Costa e Silva V Redonda Ni-Cr-Al-C alloy development X H Goldstein São Paulo Fe-C-N-Mn-P-S-Nb-Ti IF and other low C steels High temperature corrosion under mixed gas environment of Al, FeCr, NiCr coatings (TC+DICTRA) Ab-initio X X A Costa e Silva V Redonda F. Rizzo Assunção - Rio System Ex. Ex. CA TD Mod. Contact Person PD TD Fe-Al F (ab-initio) C. G. Schön Fe-Al-Mo X (ab-initio) C. G. Schön Fe-Al-Mo X X (CVM) C. G. Schön Co-Al-Cr F (CVM) C. G. Schön Fe-Rh-Ti X (CVM) C. G. Schön Ni-Al X (CVM) C. G. Schön Ti-Al X (CVM) C. G. Schön Obs.: (ab-initio) = FP-LAPW-Wien with CVM; (CVM) = Phenomenological calculation.

4 FAENQUIL- DEMAR, Lorena Phase Diagrams and Computational Thermodynamics Group Departamento de Engenharia de Materiais Faculdade de Engenharia Química de Lorena Polo Urbo Industrial, Gleba AI Lorena Brazil Researchers: Prof. Carlos A. Nunes Prof. Gilberto C. Coelho Prof. Paulo A. Suzuki Prof. Carlos A. Ribeiro (IFI-UNICAMP visiting Professor: 08/2000 a 07/2001) Prof. Bo Sundman (KTH Stockholm/Sweden visiting Professor: 03/2001) Research Themes: Experimental Studies on Phase Stability in the Refractory Metal (RM) rich corner of the RM B Si Systems. Thermodynamic Optimization of RM B Si Systems. Recent publications in the scope of the RM B Si (RM = Refractory Metals) systems: 1. PINTO JUNIOR, D.M.; NUNES, C.A.; COELHO, G.C.; FERREIRA, F. Liquidus projection of the Nb-B-Si system in the Nb-rich region. Submitted to Intermetallics. 2. BORGES JUNIOR, L.A.; COELHO, G.C.; NUNES, C.A. New data on phase equilibria in the Nb-rich region of the Nb-B system. To be published in Journal of Phase Equilibria. 3. FERNANDES, P.B.; COELHO, G.C.; FERREIRA, F.; NUNES, C.A.; SUNDMAN, B. Thermodynamic modeling of the Nb-Si system. To be published in Intermetallics. 4. NUNES, C.A.; COELHO, G.C.; RAMOS, A.S. On the invariant reactions in the Mo-rich portion of the Mo-Si system. Journal of Phase Equilibria, 22(5): , CANDIOTO, K.C.G.; NUNES, C. A.; COELHO, G. C.; SUZUKI, P.A. Microstructural characterization of Nb-B-Si alloys with composition in the Nb - Nb 5 Si 2 B (T 2 -Phase) vertical section. Materials Characterization, 47(3-4): , NUNES, C.A.; SAKIDJA, R.; DONG, Z.; PEREPEZKO, J.H. Liquidus Projection on the Mo-rich Side of the Mo-B-Si System. Intermetallics, 8(4): , NUNES, C.A.; COELHO,G.C.; PINTO JÚNIOR, D.M.; GANDOLPHO, K.C.C.; BORGES JÚNIOR, L.A.; RODRIGUES, G. Phase Stability in the Nb-rich Region of the Nb-B-Si System. Intermetallics and Superalloys EUROMAT Volume 10: , WILEY-VCH Verlag Gmbh, ISBN , 2000.

5 Researchers: UFRGS - FEDERAL UNIVERSITY OF RIO GRANDE DO SUL METALLURGY DEPARTMENT IRON AND STEELMAKING RESEARCH GROUP LASID Porto Alegre - RS Prof. Dr. Antônio Cezar Faria Vilela Prof. Dr. Carlos Alberto Mendes Moraes MSc. Fernanda Bordin MSc. Leila Ferreira Zettermann Research Themes: Reutilization of stainless Steelmaking slag thermodynamic Modelling of metal/slag reactions via FACTSAGE software Inclusion modeling of Steelmaking process thermodynamic modeling of metal/slag/inclusion reactions via FACTSAGE software. Published Papers: ZETTERMANN, L.F.; MORAES, C.A.M.; VILELA, A.C.F.; KEMPKA, A. Reaproveitamento da escória no processo de fabricação de aço inoxidável. In: 54 Congresso Nacional da ABM, 1999, SÃO PAULO. ANAIS DO 54º CONGRESSO ANUAL DA ABM. SÃO PAULO: ABM, v.1. MORAES, C.A.M.; BORDIN, F.; ZETTERMANN, L.F.; BIELEFELDT, W.V.; VILELA, A.C.F. Anáise termodinâmica das interfaces metal-escória e metal-inclusões na produção do aço utilização de modelo termodinâmico computacional e sua combinação com modelos de escoamento. In: 57 Congresso Internacional da ABM, a ser realizado de 22 a 25 de julho de 2002, em São Paulo. Research Staff Prof. Nestor Cezar Heck, Dr.-Ing. Carlos Eduardo Zoldan dos Santos, graduate student (MSc. program) Research Areas - Phase diagram applications in nitriding / carbonitriding / carburizing of steel. Publications HECK, N.C.: Avaliação termodinâmica de atmosferas de fornos industriais; parte I: cementação, In: Congresso Nac. da Assoc. Bras. de Metal. e Materiais (56 º, 2001, julho : Belo Horizonte); Anais, São Paulo, ABM, 2001, p HECK, N.C.: Avaliação termodinâmica de atmosferas de fornos industriais; parte II: nitretação e nitrocarburação, In: Congresso Nac. da Assoc. Bras. de Metal. e Materiais (56 º, 2001, julho : Belo Horizonte); Anais, São Paulo, ABM, 2001, p Main activities in 2001

6 Visit of Prof. Bo Sundman APPLICATIONS ChemSage was used to study the conditions for the nitriding and nitrocarburizing of steel including the simulation of the treatment's atmosphere

7 UFF Universidade Federal Fluminense Escola de Engenharia Industrial Metalúrgica de Volta Redonda RJ Research staff: Prof. André Luiz V. da Costa e Silva Research areas: Steelmaking process modeling: refractory slag - metal interactions. Non-metallic inclusion formation in steel. Microstructural evolution in steels. Galvanizing and other zinc coating processes. Publications S.A. Degterov, A.D. Pelton, H. J. Seifert, O. Fabrichnaya, J.P.Hajra, A. Navrotsky, K. Helean, V. Swamy, A.V. da Costa e Silva, P. Spencer, Thermodynamic Modelling of Oxide and Oxynitride Phases, Zeitschrift für Metallkunde 92, 6 (2001) R. Avillez, A. Costa e Silva, F. Rizzo, Application of thermodynamic modelling to the study of precipitation in IF (Interstitial Free) steels, Oral Presentation Abstracts, Program and Abstracts, CALPHAD XXX Calculation of Phase Diagram and Its Applications, 2001, York, Inglaterra, pg. 50. A.Costa e Silva, F.Rizzo, J.G. Speer, Thermodynamic study of aluminum oxide and nitride precipitation in ferrous alloys, Poster Presentation Abstracts, Program and Abstracts, CALPHAD XXX Calculation of Phase Diagram and Its Applications, 2001, York, Inglaterra, pg 106. A. Costa e Silva, R.R. Avillez, Avaliação de Precipitados em Aços Baixo Carbono de IF (Interstitial Free) Através da Termodinâmica Computacional, 56º Congresso Anual da ABM, Belo Horizonte, MG, A. Costa e Silva, Aplicações da Modelagem Computacional em Engenharia de Materiais, IV Encontro de Modelagem Computacional, Universidade do Estado do Rio de Janeiro, Campus Regional Instituto Politécnico, Nova Friburgo, Rio de Janeiro, A. Costa e Silva, O Estado da Arte em Fabricação de Clean Steel, IV SETEMA Seminário Tecnológico da Metalurgia do Aço, CSN, Volta Redonda, Rio de Janeiro, 2001.

8 Research staff: Fernando Cosme Rizzo Assunção Roberto Ribeiro de Avillez PUC-Rio Pontifícia Universidade Católica Departamento de Ciência dos Materiais e Metalurgia Research areas: Galvanizing and other zinc coating processes. High temperature corrosion. Microstructural evolution in steels. Publications: LIMA, Eduardo Sousa; LOURO, Luiz Henrique L; AVILLEZ, Roberto Ribeiro; Análise térmica da reação de combustão do sistema Al-C-TiO2. In: 45 CONGRESSO DA ASSOCIAÇÃO BRASILEIRA DE CERÂMICA, 2001, Florianópolis. Anais do 45 Congresso da Associação Brasileira de Cerâmica CD-ROM, p. 3/030. R. Avillez, A. Costa e Silva, F. Rizzo, Application of thermodynamic modelling to the study of precipitation in IF (Interstitial Free) steels, Oral Presentation Abstracts, Program and Abstracts, CALPHAD XXX Calculation of Phase Diagram and Its Applications, 2001, York, Inglaterra, pg. 50. A.Costa e Silva, F.Rizzo, J.G. Speer, Thermodynamic study of aluminum oxide and nitride precipitation in ferrous alloys, Poster Presentation Abstracts, Program and Abstracts, CALPHAD XXX Calculation of Phase Diagram and Its Applications, 2001, York, Inglaterra, pg 106. Costa e Silva, R.R. Avillez, Avaliação de Precipitados em Aços Baixo Carbono de IF (Interstitial Free) Através da Termodinâmica Computacional, 56º Congresso Anual da ABM, Belo Horizonte, MG, ASSUNCAO, F. C. R., CAMINHA, I. M. V., ZENG, C., PAES, M. P., MONTEIRO, M. J., LOPES, M. F. S. Effect of Aluminium Thermal Spray Coating on the Corrosion Resistance of a Steel Under Oxidant Atmosphere in a Fluid Catalytic Cracking Regenerator. Materials Science Forum. Switzerland:, v.369, n.372, p , Main Activities: Visit of Prof. Gerard Inden

9 IPT São Paulo Divisão de Metalurgia Research staff: Flávio Beneduce Neto Research areas: Pyrometallurgical processing of metals. Development of processes. Main activities: 1) Study of SnPbSb system: computational modeling of Pb and Sb removal during vacuum refining. Comparison of results with physical simulation and industrial results report and future paper 2) Study of Portland cement system: computational modeling the C 2 S (2CaO.SiO 2 ) and C 3 S content concerning the effect of steel slag addition report and future paper 3) Study of steel slag system: computational modeling of free CaO and free MgO contents regarding the pyrometallurgical treatment. Comparison of results with physical simulation report and paper on ABM congress 4) Producing of MgO-Al 2 O 3 -SiO 2 samples (silica rich corner) to get information for optimization of the system that has been carried out by UFF and MPI samples produced do not have two phases. Furnace temperature calibration has been accomplished to solve this problem.

10 Universidade de São Paulo Escola Politécnica Dept. of Metallurgical and materials Engineering Computational Materials Science Laboratory Research staff: Prof. Dr. Cláudio Geraldo Schön Visiting professor: Prof. Dr. Gerhard Inden (from 09/2001 to 10/2001) Dr. Renata Nascimento Nogueira Graduate Students: Pablo Guillermo Gonzales Ormeño (Ph.D.) Silvana Zaccarelli (Ph.D.) Luiz Tadeu Fernandes Eleno (M.Sc.) Undergrad Student: Andreza Sommerauer Franchim Prof. Dr. Helena M Petrilli (Instituto de Física da Universidade de São Paulo, supervisor of Mr. Ormeño) Prof. Dr. Jorge Alberto Soares Tenório Main activities: Visiting professorship to Prof. Inden -Research work on introducing the volume dependency of the free energy in the CVM formalism. Results: The formalism has been sketched and its application has been shown to be viable using a rough calculation based on system BCC Fe-Al. This work is closely related to Mr. Eleno's M.Sc. Dissertation project, whose intent is to implement this formalism in the cvm17bf program. -Visit to Argentina: Under the invitation of the Comission Nacional de Energia Atómica (CNEA, Buenos Aires), Profs. Schön and Inden visited this institution and participated in the annual meeting of the argentinian materials society in the city of Posadas (province of Misiones). -Invited lecture in the Computational Thermodynamics Course Prof. Inden gave the 2001 inauguration lecture of the "Fundamentals of Computational Thermodynamics" Ph.D. course, under the responsibility of Prof. Schön. The title of the lecture was "Thermodynamics of diffusion". -Colloquium cycle in the region of the Paraíba Valley and City of Rio de Janeiro Description: A cycle of four colloquia has been organised by the Brasilian Comitee of Phase Diagrams under the co-ordination of Prof. Schön. The following institutions have been visited: FAENQUIL (Lorena, SP): Profs. Gilberto Coelho and Carlos Nunes. EEIMVR-UFF (Volta Redonda, RJ): Prof. André Costa e Silva. DCMM-PUC/RJ(Rio de Janeiro, RJ): Profs. Fernando Rizzo and Roberto Avilez. Instituto Militar de Engenharia (Rio de Janeiro, RJ): Profs. Carlos Viana and André L. Pinto. The themes of the colloquia where predominantly linked to Prof. Inden's work of diffusion controlled phase transformations, specially in the application of DICTRA to this problem. The exception was the last colloquium, which handled the joint work of Profs. Schön and Inden in CVM and Monte Carlo simulations of order-disorder transitions in BCC alloys. -CVM modelling of the BCC Fe-Rh-Ti system Prof. Inden is supervising in Düsseldorf a Ph.D. work on the experimental determination of the Fe-Rh-Ti system (Mr. Josef Balum). During a visit of Prof. Schön to Düsseldorf it was started a project which aims to model the phase realations of the BCC related phases in this

11 system by CVM. These works have been finished during Prof. Inden's visit to São Paulo and will be presented in the Thermodynamics of Alloys Conference in Rome (2002). -Ph.D. work of Mr. Ormeño Mr. Ormeño is finishing to write his dissertation on ab-initio calculations in the BCC system Fe-Mo-Al. The results have been separated into two parts: a general discussion about ab-initio calculations in the framework of the Cluster Expansion Formalism, centred in the BCC system Fe-Al and the discussion about the ternary system. Both parts will be published in Ph.D. work of Ms. Zacarelli Ms. Zacarelli is finishing the DTA and DSC experiments in samples of Fe-Mo-Al alloys with up to 10 at% Mo. -Modelling of the BCC Co-Cr-Al system Mr. Eleno finished in 2001 his diploma work on modelling the Co-Cr-Al system by CVM. The results have been presented in the last CALPHAD (York) and the manuscript for publication is in preparation. Introduction of volume in the CVM formalism Mr. Eleno started his M.Sc. work which will aim the introduction of the volume dependency of the free energy in the CVM formalism, specifically in the cvm17bf program. It is expected that this new formalism will improve significantly the understanding of why ab-initio calculations lead to large temperature scale differences when compared with experimental phase diagrams. -Modelling of the systems Ti-Al and Ni-Al Ms. Franchim started in 2001 her diploma work which will aim the building of the module of the cvm17bf program, responsible for reading the SGTE lattice stability database and applying this to the calculation of two phase diagrams with ordered phases based on dissimilar lattices (i.e. Ti-Al and Ni-Al). -Publication of the cvm17bf program Due to a severe hacker attack to the main server of the Computational Materials Science Laboratory, the plans to publish the code of the cvm17bf program under GNU public license have been postponed. Since significant progress has been achieved in the modularization of the program and in the conversion of the FORTRAN to C++ code, it was decided to wait for the release of the version 0.6 before publication. Expected date of publication will be late Publications C. G. Schön "Order-disorder transformations and diffusion in ternary BCC alloys: the role of second-order boundaries" J. Ph. Equilibria, 22(3), , C. G. Schön and A. Sinatora "Hot rolling mill roll microstructure interpretation: A computational thermodynamics study" J. Ph. Equilibria, 22(4), , C. G. Schön and G. Inden "CVM study of FCC and BCC Ising magnets with generalised spin number" J. Mag. Mag. Mater., 232, , C. G. Schön and G. Inden "CVM study of BCC Ising feromagnets with antiferromagnetic second neighbour interactions: implications to the magnetism of the heavy rare-earths" J. Mag. Mag. Mater., 234, , 2001.