ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic description of unaries: an overview of the Ringberg Unary Workshop 2013

Date: 29.05.2013
Place: CALPHAD XLII, San Sebastian, Spain

Suzana Fries
Tilmann Hickel

The workshop is devoted to the thermodynamic properties of unaries, forming the fundamental unit for the thermodynamic modeling of materials. It accounts for the fact that there have been many methodological developments and new insights since the Ringberg unary workshop in 1995. As a consequence, there is a need to synchronize the ongoing research in this field again, in order to obtain a generally accepted reference for thermodynamic modeling of alloys.
Based on a fundamental physical understanding of unary bulk properties, present descriptions of unaries are revisited and new concepts to describe the Gibbs energy of all relevant phases (incl. the liquid phase) as function of temperature and strain tensor (incl. volume) are analysed. During this process central issues are the treatment of undercooled liquids and superheated solids; the description of metastable phases in general; the present and future impact of first-principles calculations on assessments; and the limits of experimental techniques.

The discussions are focused on unaries that are relevant for structural materials, including Fe, Ni, Al, C, Si, Zr, and W. However, the selection of elements is dominated by the desire to cover most of the aspects that are important for the generalization to multi-component systems. Together different groups, the established Calphad community, first-principles scientists, experimentalists, and representatives from industry come to conclusions that will be reported. Acknowledge: The participants are grateful for International Scheme of the strategic development fund of Ruhr University which supports the workshop in the scope of the SAPIENS mundi project.

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