9
CALPHAD XL, 2011 May 22
th
- 27
th
, Rio de Janeiro, Brazil
Monday (Morning), May 23
Ab Initio
08:20
Welcome remarks
Chairs
Dr. Patrice Turchi
Prof. Fernando Rizzo
[O1]
08:50
J.M. Sanchez
The Cluster Expansion Method: First Principles or Phenomenology.
[O2]
09:20
Jörg Neugebauer, Blazej Grabowski, Albert Glensk, and Tilmann Hickel
Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phases
[O3]
09:50
Helena Maria Petrilli, Ney Sodré, Pablo Guillermo Gonzales-Ormeño, Claudio Geraldo Schon
Ab-initio calculation of the bcc order/disorder relations in the Al - Cr - Fe (Aluminum - Chromium - Iron) system
[O4]
10:10
M. Palumbo, S. G. Fries, T. Hickel, A. Dal Corso, M. H. G. Jacobs, U. R. Kattner, B. Sundman
The challenge of covering thermodynamic properties not only at high temperature but also at low temperature: a progress report
[O5]
10:30
Gilles Hug, Philippe Jund, Romain Viennois, Catherine Colinet, Jean-Claude Tédenac
Ab initio modeling in the Mg-Si system
10:50
Coffee-break
Chairs
Prof. Catherine Colinet
Prof. Igor A. Abrikosov
[O6]
11:15
Tetsuo Mohri
Progress of theoretical study of alloy phase equilibria based on Cluster Variation Method
[O7]
11:45
Jan Vrestál, Jana Pavlu
Laves phases in the Hf-V and V-Zr systems: Stability analysis using ab initio data and phase diagrams
[O8]
12:05
J. Pavlu, J. Vreštál, M. Šob
Energetics and magnetism of Mo-based sigma phases
[O9]
12:25
Susana Ramos de Debiaggi, Críspulo Deluque Toro, Gabriela F. Cabeza, Armando Fernández Guillermet
Thermodynamic properties of M-In-Sn (M = Cu, Ni) intermetallics: Ab initio database and systematics
[O10]
12:45
Anjali Talekar, Dhanesh Chandra
Ternary Phase Diagrams for Plastic Crystal Energy Storage Materials - Computational and Experimental Approach
13:05
Lunch