ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Modelling ordering phenomena in condensed phases

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

Mauro Palumbo
Suzana Fries
Bo Sundman, Department of Material Science and Engineering (MSE), KTH Royal Institute of Technology, Stockholm, Sweden

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 methodolgy that can be applied to combine the adquired 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 simlar 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 lauched SAPIENS project for a sustainable thermodynamic database.

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