Guest Workshops
Introduction to Computational Thermodynamics
Instructor: Dr Ebert Alvares, Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon, Hamburg, Germany
Dates: 18, 20, 25 February, 2-5 pm.
Location: Department of Chemistry, University of Otago
This short course introduces computational thermodynamics through a focused review of thermodynamic fundamentals and introduces the CALPHAD (CALculation of PHAse Diagrams) method. The lectures connect key concepts, Gibbs energy, chemical potentials, phase equilibria, and phase stability, to how real materials systems are represented using CALPHAD models and thermodynamic databases.
The practical sessions provide hands-on training in Thermo-Calc, covering essential workflows for calculating phase equilibria and thermodynamic quantities. A final emphasis is placed on the modeling perspective behind CALPHAD: how thermodynamic databases are constructed, and how thermodynamic parameters can be assessed and optimized to agree with experimental and theoretical data.
The course is aimed at M.Sc. and Ph.D. students from materials sciences or related disciplines. Undergraduate students and staff are also welcome.
To sign up, please email Anna: anna.garden@otago.ac.nz
Hands-on Energy Decomposition Analysis with ADF
Instructor: Dr Paul Jerabek, Centre for Theoretical Chemistry and Physics, Massey University
Dates: 6-7 December 2017
Location: Department of Chemistry, University of Otago
The goal of this hands-on workshop is to make you familiar with the Energy Decomposition Analysis (EDA) and its variant for asymmetrical systems, EDA-NOCV, as implemented in SCM’s program package ADF.
In the EDA, it is possible to determine the intrinsic bond strength between two (or more) fragment in a variety of systems. It is possible to analyse donor-acceptor and electron-sharing bonds. Its biggest strength is the possibility to decompose the orbital interactions quantitaively into their respective components, e.g. sigma-type, pi-type, etc.
To sign up, please email Anna: anna.garden@otago.ac.nz