Conference venue and registration 14:00

SUNDAY September 4th, 2016
Conference venue and registration
14:00 – 18:30 Registration desk open (Hotel Parque
Balneário, Petúnia Room)
19:00 Welcome reception (Cesário Bastos Building, Santos
Campus of the Escola Politécnica da Universidade de São
Paulo)
- Musical presentation (Rateria da Escola Politécnica)
- Welcome Cocktail
MONDAY September 5th, 2016
8:00 – 12:00 Registration desk open (Hotel Parque
Balneário, Petúnia Room)
8:30 – 8:40 Opening
8:40 – 10:00 Section “Innovative materials and processes”
Chairs: Frank Stein, Gilberto Carvalho Coelho
8:40 – 9:20
KL1 John E. Morral, Ohio State University – USA
High entropy alloys and the rose geometry
9:20 – 9:40
O1 Júlio C. Pereira dos Santos et al., Universidade de
São Paulo – Brazil
Thermodynamic modeling and critical experiments in the Al – Nb- V system
9:40 – 10:00
O2 Klaus W. Richter, Universität Wien – Austria
Synthesis of supported ZnPd nanoparticles by solid/gas reaction: prospects for
catalysis and synthetic challenges
10:00 – 10:30
Coffee Break
10:30 – 11:50 Section “Structure of alloys 1”
Chairs: Rada Novakovic, Armando J. Fernandez Guillermet
10:30 – 10:50
O3 Peter F. Rogl et al., Universität Wien – Austria
Actinoid Metal – Boron – Carbon systems: phase equilibria, crystal structures
and physical properties
10:50 – 11:10
O4 Márcio G. Vernieri Cuppari et al., Universidade
Federal do ABC – Brazil
Lattice instabilities and phase transformations in Fe from atomistic simulations
11:10 – 11:30
O5 Pablo G. Gonzales Ormeño et al., Universidad
Nacional Tecnológica de Lima Sur – Peru
Bulk modulus theoretical study of Fe – X (X = Sc, Ti, V, Nb, Y, Mo, Hf, Ta, W)
binary systems in the BCC structure
11:30 – 11:50
O6 Valmir B. Martins et al., Universidade de São
Paulo – Brazil
Experimental investigation of the epsilon phase in the Pb – Bi system
11:50 – 14:00
Lunch
14:00 – 16:00 Section “Phase diagrams 1”
Chairs: Masao Morishita, Haroldo Pinto Cavalcanti
14:00 – 14:20
O7 Silvana Tumminello, et al. - Universidad Nacional
del Comahue - Argentina
Critical evaluation of calculated molar volumes for Al – Ni phases
14:20 – 14:40
O8 Gabriel R. Reisinger, Klaus W. Richter, Universität
Wien – Austria
Phase equilibria in the system Al – Fe – Ge
14:40 – 15:00
O9 Tatsuya Tokunaga et al., Kyushu Institute of
Technology – Japan
Experimental investigation and thermodynamic calculation of the phase
equilibria in the Ni-rich portion of the Ni – Cr – P system
15:00 – 15:20
O10 Eduardo F. Monlevade, Universidade de São Paulo
– Brazil
A kinetic transition in the decomposition of austenite in Fe – Ni – C alloys –
Experimental approach using diffusion couples
15:20 – 15:40
O11 Vinicius O. Santos et al., Universidade de São
Paulo – Brazil
Experimental assessment of the Nb – Ni – Si system
15:40 – 16:00
O12 Cláudio G. Schön et al., Universidade de São
Paulo – Brazil
The non-extensive spinodal line: solution of the problem in the Bethe
approximation
16:00 – 16:30
Coffee Break
16:30 – 18:10 Section “Experimental and theoretical
thermodynamics 1”
Chairs: Peter Rogl, Márcio G. Vernieri Cuppari
16:30 – 16:50
O13 Nathanael W. S. Morais, et al. - Universidade de
São Paulo - Brazil
Low temperature aging of U9Nb3Zr in different processing conditions
16:50 – 17:10
O14 Albina Akhmetova et al., National University of
Science and Technology, MISIS – Russia
Enthalpies of mixing in the liquid phase and a thermodynamic description of
the Ag – Cu – Ge system
17:10 – 17:30
O15 Krzysztof Fitzner, AGH University of Science and
Technology – Poland
Thermodynamic properties and optimized properties of the binary Au – Ga
system
17:30 – 17:50
O16 Silvana Tumminello, Universidad Nacional del
Comahue - Argentina
Multiphase characterization of Cu – In – Sn and comparison with calculated
phase equilibria
17:50 – 18:10
O17 Andriy Yakymovych et al., Universität Wien –
Austria
Enthalpy effect in nano-sized Ni and Cu particles on addition to the liquid Sn –
3.8 Ag – 0.7 Cu solder alloy
TUESDAY September 6th, 2016
8:20 – 10:00 Section “Structure of alloys 2”
Chairs: Klaus W. Richter, Arles V. Gil Rebaza
8:20 – 9:00
KL2 Xing-Qiu Chen, Shenyang National Laboratory for
Materials Science – China
Transition metal borides revisited: a strategy by combining computational
design and experiments
9:00 – 9:20
O18 Suzana Beatriz Ramos et al., Unversidad Nacional
del Comahue – Argentina
Structural and themodynamic effects of incorporating In atoms into the (mC44)
Cu6Sn5-type structure phase: ab initio study, correlations and chemical bond
trends
9:20 – 9:40
O19 Guilherme Zepon, Universidade Federal de São
Carlos – Brazil
Predicting the formation of intermetallic phases in Al – Si – Fe system with Mn
additions
9:40 – 10:00
O20 Jean Marc Fiorani, et al., Université de Lorraine –
France
A new approach to the CEF applied to the sigma phase modeling
10:00 – 10:30
Coffee Break
10:30 – 11:50 Section “Process simulation using
thermodynamics”
Chairs: Suzana G. Fries, Flávio Beneduce
10:30 – 10:50
O21 João L. L. Rezende et al., RWTH-Aachen –
Germany
Phase-field simulation of the solidification of high-manganese alloys: the
various possibilities for incorporating the thermodynamic driving force
10:50 – 11:10
O22 João G. Dessi et al., Universidade Federal de São
Carlos – Brazil
Advanced characterization and thermodynamic simulation of centricast
bimetallic interface of Ni alloy 625 / X65 Steel pipeline
11:10 – 11:30
O23 André L. V. Costa e Silva, Universidade Federal
Fluminense – Brazil
The application of computational thermodynamics in the understanding and
control of clogging and scum in continuous casting
11:30 – 11:50
O24 Sérgio D. Brandi, Cláudio G. Schön, Universidade
de São Paulo – Brazil
A proposal of a constitutional diagram for duplex stainless steels
11:50 – 14:00
14:00 – 16:00
16:00 – 16:30
Lunch
Poster Section (Foyer)
Coffee break
16:30 – 18:10 Section “Computational thermodynamics 1”
Chairs: Ikuo Ohnuma, Roberto R. Avillez
16:30 – 16:50
O25 Pavel Brož et al., Masaryk University – Czech
Republic
Thermodynamic modeling of the Ti – Mn – N system in the view of the new
thermodynamic description of the Ti – Mn system
16:50 – 17:10
O26 Jean-Marc Joubert et al., Intitut de Chimie et des
Materiaux Paris Est – France
First principles calculation and thermodynamic modeling of Metal Hydrogen
systems
17:10 – 17:30
O27 Ying Chen et al., Tohoku University – Japan
Analysis of free energy calculation of the alloy system: Fe – Si as a test case
17:30 – 17:50
O28 Carlos A. Nunes, et al., Universidade de São
Paulo – Brazil
Phase equilibria in the metal – rich (Me) region of Me – Si – B systems
17:50 – 18:10
O29 Antônio A. A. Pinto Silva, et al., Universidade de
São Paulo – Brazil
Thermodynamic modelling and critical experiments in the Al – Ti – Zr system
WEDNESDAY September 7th, 2016
8:20 – 10:00 Section “Phase diagrams 2”
Chairs: Juan Miguel Sanchez, Silvana B. Ramos
8:20 – 9:00
KL3 Herbert Ipser et al., Universität Wien – Austria
Searching for ferromagnetic compounds: the systems Bi – Mn, Mn – Sb, Bi – Mn
– Sb
9:00 – 9:20
O30 Marcos F. Campos, Universidade Federal
Fluminense – Brazil
Phases in SmCoCuFeZr alloys for hard magnets
9:20 – 9:40
O31 Iulia Fartushna et al., National University of
Science and Technology, MISIS – Russia
Phase equilibria n the Mn – Al – C system
9:40 – 10:00
O32 Rada Novakovic, Istituto di Chimica de la Materia
Condensata e di Tecnologia per l’Energie – Italy
Thermodynamics and thermophysical properties of liquid alloys: modeling vs
experiments
10:00 – 10:30
Coffee break
10:30 – 11:50 Section “Phase diagrams 3”
Chairs: Krzystof Fitzner, Carlos A. Nunes
10:30 – 10:50
O33 Annie Antoni-Zdziobek, INP Grenoble – France
Establishment of the liquidus surface in ternary systems: example of the Fe – W
– X (X = C, Co ) systems
10:50 – 11:10
O34 Frank Stein, Noah Phillips, Max-Planck-Institut für
Eisenforschung – Germany
High-temperature phase equilibria and solidification behavior of Nb-rich Nb – Al
– Fe alloys
11:10 – 11:30
O35 Luiz T. F. Eleno, Universidade de São Paulo –
Brazil
Liquid Pb – Bi: ab initio molecular dynamics into the liquid phase
11:30 – 11:50
O36 Juliano Soyama et al., Universidade Federal de
São Carlos – Brazil
Thermodynamic simulations for the investigation of solidification paths and
stability of phases in boron-modified stainless steels
11:50 – 14:00
14:00
Lunch
Conference excursion
 Orquidário Municipal
 Memorial of the Japanese immigration in Brazil
 Aquário Municipal
THURSDAY September 8th, 2016
8:20 – 10:00 Section “Computational thermodynamics 2”
Chairs: Herbert Ipser, Luiz T. F. Eleno
8:20 – 9:00
KL4 Armando J. Fernandez Guillermet, Centro Atómico
Bariloche, Instituto Balseiro, CONICET – Argentina
Revisiting “universal” correlations for cohesive properties and equation-of-state
parameters of elements and intermetallics: a combined thermostatistical and
ab initio approach
9:00 – 9:20
O37 Juan Miguel Sanchez, University of Texas at
Austin – USA
Variable basis cluster expansion: a representation of the energy of disordered
alloys from first principles
9:20 – 9:40
O38 Suzana G. Fries et al., ICAMS Ruhr-Universtät
Bochum – Germany
Sapiens: a lifetime project on computational thermodynamics
9:40 – 10:00
O39 Helena M. Petrilli et al., Universidade de São
Paulo – Brazil
Influence of the exchange-correlation functional on the formation energy and
magnetic behavior of binary intermetallic compounds D03 Fe3X (X = Ti, Zr, Hf)
10:00 – 10:30
Coffee break
10:30 – 11:50 Section “Phase diagrams 4”
Chairs: Jean Marc Joubert, André L. V. Costa e Silva
10:30 – 10:50
O40 Flávio Beneduce, Alexandre B. Farina,
Universidade de São Paulo – Brazil
Thermodynamic reassessment of the CaO – NiO system
10:50 – 11:10
O41 Sérgio D. Brandi, Evandro A. Pauli, Universidade
de São Paulo – Brazil
Multicomponent phase diagram of lean Duplex Stainless Steel UNS S82441 and
its application to evaluate the microstructure of the heat affected zone in welds
11:10 – 11:30
O42 Yaofeng Guo et al., Universidade Federal de São
Carlos – Brazil
Phase formation in Fe – Cr – Nb – B based quaternary alloy system
11:30 – 11:50
O43 Ikuo Ohnuma et al., National Institute for
Materials Science – Japan
Experimental determination of phase equilibria in the Al-rich portion of the Al –
Fe binary system
11:50 – 14:00
Lunch
14:00 – 16:00 Section “Experimental and theoretical
thermodynamics 2”
Chairs: John Morral, Annie Antoni-Zdziobek
14:00 – 14:40
KL5 Rada Novakovic, Istituto di Chimica de la Materia
Condensata e di Tecnologia per l’Energie – Italy
Theoretical and experimental thermodynamics: case study – thermophysical
properties of liquid alloys
14:40 – 15:00
O44 Philip Nash et al., Illinois Institute of Technology –
USA
A comparison of experimental and first-principles calculations of intermetallic
compounds
15:00 – 15:20
O45 Joonho Lee et al., Korea University – Korea
Density, surface tension and phase separation of liquid Ga – Tl alloys
15:20 – 15:40
O46 João C. J. Gigolotti et al., Centro Universtário de
Volta Redonda, UniFOA – Brazil
Experimental evaluation of the Nb – Si – Ti system from as cast alloys
15:40 – 16:00
O47 Albina Akhmetova et al., National University of
Science and Technology, MISIS – Russia
Enthalpies of mixing in the liquid phase and a thermodynamic description of
the Ag – Cu – Ge system
16:00 – 16:30
Coffee break
16:30 – 17:50 Section “Computational thermodynamics 3”
Chairs: Philip Nash, Marcelo Falcão Oliveira
16:30 – 16:50
O48 Theresa Davey et al., Imperial College London –
United Kingdom
Using DFT calculations of the vacancy formation energy to inform the
assessment of the C – Zr phase diagram
16:50 – 17:10
O49 Alexandre B. Farina, Flavio Beneduce, Villares
Metals – Brazil
Thermodynamic assessment of NiO – MgO system
17:10 – 17:30
O50 Olga Fabrichnaya, Marlia Ilatovskaya, Technische
Universität Bergakademie Freiberg – Germany
Thermodynamic descriptions for the Ti – Al – O system based on experimental
data
17:30 – 17:50
O51 Nabil Chaia, et al. Universidade de São Paulo –
Brazil
Thermodynamic study of the V – Cr – Si system
19:00
Conference Dinner
FRIDAY September 9th, 2016
8:20 – 10:00 Section “Experimental and theoretical
thermodynamics 3”
Chairs: Xing-Qiu Chen, Helena M. Petrilli
8:20 – 9:00
KL6 Fernando J. G. Landgraf, Instituto de Pesquisas
Tecnológicas – Brazil
Rare earth resources and market possibilities in Brazil
9:00 – 9:20
O52 Marcos F. Campos, Universidade Federal
Fluminense – Brazil
Phase transformations in NdFeB magnets: the question of the impurity phases
9:20 – 9:40
O53 Masao Morishita et al., University of Hyogo –
Japan
Phase diagram of the La – Nd binary system involving phase boundaries of
magnetic transitions: percolation of Nd atoms causing antiferromagnetic phase
transition
9:40 – 10:00
O54 Augusto C. Neiva, Universidade de São Paulo –
Brazil
High-Pr region of the Pr – Fe – B phase diagrams
10:00 – 10:30
Coffee break
10:30 – 11:50 Section “Experimental and theoretical
thermodynamics 4”
Chairs: Olga Fabrichnaia, Sérgio D. Brandi
10:30 – 10:50
O55 O48 Juan Ignacio Carricondo et al., Comissión
Nacional de Energia Atómica – Argentina
Sn diffusion in -Zr and the Sn – Zr phase diagram
10:50 – 11:10
O56 Andres Hernan Lucia, Comissión Nacional de
Energia Atómica – Argentina
Studies of B diffusion in -Fe using LIBS technique
11:10 – 11:30
O57 Marcos F. Campos, Universidade Federal
Fluminense – Brazil
Kinetics of Dysprosium diffusion in NdFeB magnets
11:30 – 11:50
O58 Juan Ignacio Carricondo et al., Comissión
Nacional de Energia Atómica – Argentina
Iron interdiffusion in Zr-based alloys
11:50 – 12:00
Concluding remarks
Departure to the airport
POSTER PRESENTATIONS
Innovative materials and processes
P01 Jorge L. Pelegrina, Fabiana Gennari, Armando J. Fernández
Guillermet, Adriana Condó
Predictive Gibbs Energy Approach to crystalline/amorphous relative stability of
nanoparticles: size effect calculations and experimental test with Cu – Zn alloys
P02 Dalia S. Bertoldi, Armando J. Fernández Guillermet
Systematics of structure and cohesive properties, Debye temperatures and
melting transition of Au nanoclusters: a multimethod theoretical study
P03 Nabil Chaia, Antonio A. A. Pinto Silva, Gilberto C. Coelho,
Catherine J. Parrish, James D. Cotton
Thermodynamic assessment of Nb – V – Zr and Ti – V – Zr systems to build a
database for Nb – Zr – V – Ti – Al high entropy alloys
P04 Nabil Chaia, Stéphane Mathieu, Nicolas David, Michel Vilasi
On the inter-diffusion in multilayered silicide coatings for vanadium based alloy
V – 4Cr – 4Ti
P05 Andriy Yakymovich, Yuriy Plevachuk, Vasyl Sklyarchuk, Stepan
Mudry, Ihor Shtablavyi, Bohdan Sokoliuk, Herbert Ipser
Microstructure and electro-physical properties of Sn – 0.3Ag – 0.5Cu
nanocomposite solder reinforced with Ni nanoparticles in the metingsolidification temperature range
Phase diagrams
P06 Felipe E. Santos, Nathanael W. S. Morais, Cláudio G. Schön
Experimental investigation of the system Mo – Nb – Zr (Molybdenum – Niobium
– Zirconium)
P07 Witor Wolf, André L. V. Costa e Silva, Claudemiro Bolfarini,
Claudio S. Kiminami, Walter J. Botta
An evaluation and preliminary assessment of intermetallic phase formation on
the ternary Al – Co – Fe and quaternary Al – Co – Fe – C systems
P08 Flavio Beneduce, André L. V. Costa e Silva
Thermodynamic assessment of the Si-rich area of the Si – Ti system
P09 Belmira B. Lima-Kühn, Gabriel H. Shinkawa, Carlos A. Nunes,
Paulo A. Suzuki, Gilberto C. Coelho
Stability of the borides Ta5B6 and Ta2B3
P10 Carolina A. Freire, Luiz T. F. Eleno
Experimental assessment of the Ni – Sn phase diagrams
P11 Verona B. Oliveira, Kahl Zilnik, Hugo R. Z. Sandim
Thermodynamic simulation of reduced activation ferritic- martensitic Eurofer-97
steel
P12 Martin R. Tolosa, Nicolás Nieva, Carolina Corvalán
Fe – Sn – Zr phase diagram: new results at 800°C
Structure of alloys
P13 Rafael R. Maia, Flávio Beneduce, Fernando J. G. Landgraf
Study of slag inclusions in metallic objects collected in Brazilian colonial
archeological sites
P14 Bruna N. Ramirez, Cláudio G. Schön
Casting of iron alumides
P15 André P. Tschiptschin, Carlos E. Pinedo, Arthur S. Nishikawa
Effect of copper precipitation during age hardening on the low temperature
plasma nitriding of 17-4 PH stainless steel
P16 Masao Morishita, Hiroki Houshiyama, Motohiro Fukushima,
Yoshiki Kinoshita
Thermodynamic properties for elemental molybdenum and molybdenumrelated substances: the OECD/NEA Mo TDB project
P17 Milton S. F. Lima
Understanding phase transformations in laser processed aerospace metallic
materials using interface response functions
P18 Críspulo E. Deluque Toro, Suzana B. Ramos, Armando J.
Fernández Guillermet
Density Functional Theory study of cohesive, structural and electronic
properties of Ni – Sb intermetallic phases
Computational thermodynamics
P19 Adela Zemanova, Ales Kroupa
Thermodynamic description of the gamma-brass phase in the Al – Cu – Zn
system
P20 Gilberto C. Coelho, Glauco P. Paulo, Universidade de São Paulo –
Brazil
Using computational thermodynamics to evaluate the microstructure evolution
in multicomponent white cast irons
P21 Arles V. Gil Rebaza, Eitel Peltzer y Blancá
Structural and thermodynamic properties of ’-Fe4N using ab initio calculations
P22 João P. Antunes, Carlos A. Nunes
Characterization of impact toughness properties of DIN39MnCrB6-2 steel grade
guided by thermodynamic simulation
P23 Marina Fiore, Flavio Beneduce, Cesar R. F. Azevedo
Assessment of the Ti-rich corner of the Ti – Si phase diagram using a two
sublattice configuration to describe the Ti5Si3 phase
P24 Thiago T. Dorini, Luiz T. F. Eleno
Thermodynamic assessment of the Ni – In (Nickel – Indium) phase diagrams
P25 Roberto R. Avillez, Yan M. H. Gonçalves
Ab initio calculations of bulk m-(Zn,Zr)O2 through application of the density
functional theory (DFT)
P26 Antônio A. A. Pinto Silva, Gilberto C. Coelho, Carlos A. Nunes,
Jean Marc Fiorani, Nicolas David, Michel Vilasi
Thermodynamic modeling and critical experiments in the Al – Fe – Nb system