Computer modeling of phase diagrams using PANDAT software
University of Aveiro, October 22-26, 2018
University of Aveiro, October 22-26, 2018
This short course on the computer modeling of phase diagrams with PANDAT software will be delivered by Professor Elizaveta Mukhanova, from the Department of Chemistry of the Southern Federal University, Rostov-on-Don, Russian Federation, over five two-hours proactive classes, consisting of short introductory lectures and hands-on sessions.
The attending of the course requires basic level of general physical chemistry and basic understanding of phase diagrams. The course targets an audience of students and researchers with backgrounds in Chemical, Materials and Physical Sciences or Engineering, who will be introduced to the CALPHAD method. The participants can bring their own laptops.
Monday, October 22 (room 23.2.7, 16:00-18:00 h)
Thermodynamics Models: Regular solution, sublattice model, lattice stabilities, enthalpy models, entropy models, associated models, quasichemical models, CVM, configurational terms, Monte Carlo. Numerical methods for equilibrium calculation.
Tuesday, October 23 (room 23.2.7, 15:00-17:00 h)
Criteria for selection of models for phases in a system. Numerical methods for assessment. Modeling of binary systems. Assessment method for calculating metastable regions.
Wednesday, October 24 (room 23.2.7, 15:00-17:00 h)
Creating files for PANDAT. Creating the experimental data file. Creating databases from assessments, extrapolations to multicomponent systems. Modeling intermetallics.
Thursday, October 25 (room 23.2.13, 15:00-17:00 h)
Modeling Liquids: ionic liquids, molten salts, aqueous solutions. Models for solid metal-nonmetal systems (oxides). Strategies to find a reasonable set of parameters.
Friday, October 26 (room 23.2.7, 15:00-17:00 h)
Multicomponent systems. Application of modeling in industrial research.
The participation is free of charge but registration is required at the following link.
Note: Seats are limited to the capacity of the room, and will be attributed on a "first come, first served" basis.
Note 2: Capacity of the room was reached in the first few hours after the registration opening. Registration is no longer possible!
The location will be the Complexo Pedagógico Científico e Tecnológico at the University of Aveiro.
Local organizer(s): José R. B. Gomes (Dept. of Chemistry) and Mirtha Lourenço (DEMAC)