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Solubility Products for Precipitate Phases in Steels from First-principles Calculations

Published online by Cambridge University Press:  27 September 2011

Tetyana Klymko ,
Chaitanya Krishna Ande  and
Marcel Sluiter
Tetyana Klymko
Affiliation:
Materials innovation institute, Mekelweg 2, 2628 CD, Delft, the Netherlands. Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD, Delft, the Netherlands.
Chaitanya Krishna Ande
Affiliation:
Materials innovation institute, Mekelweg 2, 2628 CD, Delft, the Netherlands. Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD, Delft, the Netherlands.
Marcel Sluiter
Affiliation:
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD, Delft, the Netherlands.
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Abstract

The work presented gives an insight into using formation enthalpies determined from ab initio calculations for computing solubility products in steels. The role of enthalpy and entropy contributions to the solubility product is discussed. As an illustration of the method, we present solubility products for observed stoichiometric precipitate phases in ferrite from first-principles calculations and in austenite as obtained from the combined approach based on ab initio and experimental phase diagram analysis. The results are compared with experimental data where available.

Keywords

steelFeTi
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1296: Symposium O – New Methods in Steel Design—Steel Ab Initio , 2011 , mrsf10-1296-o06-08
Copyright
Copyright © Materials Research Society 2011

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