ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Computational thermodynamics and kinetics presentation

Date: 14.02.2010
Place: 2010 TMS Annual Meeting & Exhibition, Seattle, USA

Bo Sundman, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden
Mauro Palumbo
Suzana Fries

Abstract Scope Ordering phenomena are a fascinating theoretical, experimental and applied scientific topic since more than one century. For simple binary system detailed models can be made but for multicomponent system Computational Thermodynamics (CT) is the only methodology that can be applied to combine the acquired knowledge for relevant applications. Guided by theoretical approaches and based on experimental evidence, CT uses simple models which are very powerful in simulations for materials development, in particular the recent successful use of DFT results in the calculation of TCP solution phases. There are no similar theoretical methods to deal with ordering in liquid phases but models for ordering in liquids are very important This paper reviews the present models, points out the need of improvements and how they can to be used in the recently launched SAPIENS project for a sustainable thermodynamic database.

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